(R)-tert-Butyl (pyrrolidin-3-ylmethyl)carbamate hydrochloride

Introduction

CAS No. :	1217858-20-2	MDL No. :	MFCD11101388
Formula :	C10H21ClN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WEUDEPABMRKFFT-DDWIOCJRSA-N
M.W :	236.74	Pubchem ID :	45072450
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	66.27
TPSA :	50.36 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) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.69
Log Po/w (WLOGP) :	1.54
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	0.92
Consensus Log Po/w :	1.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.04
Solubility :	2.15 mg/ml ; 0.00907 mol/l
Class :	Soluble
Log S (Ali) :	-2.36
Solubility :	1.03 mg/ml ; 0.00434 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.17
Solubility :	1.6 mg/ml ; 0.00675 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.76

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

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