(S)-1-tert-Butyl 2-methyl 4-methylenepyrrolidine-1,2-dicarboxylate

Introduction

CAS No. :	84348-39-0	MDL No. :	MFCD15832853
Formula :	C12H19NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CEEDNDKFZGTXOZ-VIFPVBQESA-N
M.W :	241.28	Pubchem ID :	15735985
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.02
TPSA :	55.84 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) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.98
Log Po/w (XLOGP3) :	1.37
Log Po/w (WLOGP) :	1.34
Log Po/w (MLOGP) :	1.21
Log Po/w (SILICOS-IT) :	1.13
Consensus Log Po/w :	1.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.87
Solubility :	3.26 mg/ml ; 0.0135 mol/l
Class :	Very soluble
Log S (Ali) :	-2.15
Solubility :	1.73 mg/ml ; 0.00715 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.46
Solubility :	8.29 mg/ml ; 0.0344 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.29

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	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