tert-Butyl 3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxylate

Introduction

CAS No. :	644970-36-5	MDL No. :	MFCD16990772
Formula :	C10H16F3NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LTDRQRZCMHBRKM-UHFFFAOYSA-N
M.W :	255.23	Pubchem ID :	50986427
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.98
TPSA :	49.77 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.41
Log Po/w (XLOGP3) :	1.56
Log Po/w (WLOGP) :	2.8
Log Po/w (MLOGP) :	1.3
Log Po/w (SILICOS-IT) :	1.41
Consensus Log Po/w :	1.9

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.14
Solubility :	1.84 mg/ml ; 0.00722 mol/l
Class :	Soluble
Log S (Ali) :	-2.22
Solubility :	1.56 mg/ml ; 0.00609 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.53
Solubility :	7.53 mg/ml ; 0.0295 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.94

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine