(2S,4S)-1-(tert-Butoxycarbonyl)-4-fluoropyrrolidine-2-carboxylic acid

Introduction

CAS No. :	203866-13-1	MDL No. :	MFCD04973957
Formula :	C10H16FNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YGWZXQOYEBWUTH-BQBZGAKWSA-N
M.W :	233.24	Pubchem ID :	2756017
Synonyms :	N-tert-Boc-cis-4-fluoro-L-proline	Chemical Name :	(2S,4S)-1-(tert-Butoxycarbonyl)-4-fluoropyrrolidine-2-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.42
TPSA :	66.84 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) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	1.28
Log Po/w (WLOGP) :	1.46
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	0.26
Consensus Log Po/w :	1.14

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.83
Solubility :	3.46 mg/ml ; 0.0148 mol/l
Class :	Very soluble
Log S (Ali) :	-2.28
Solubility :	1.22 mg/ml ; 0.00521 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.42
Solubility :	87.7 mg/ml ; 0.376 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.24

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

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