(S)-tert-Butyl 2-methylpyrrolidine-1-carboxylate

Introduction

CAS No. :	137496-71-0	MDL No. :	MFCD06858469
Formula :	C10H19NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PPUYUEPZGGATCN-QMMMGPOBSA-N
M.W :	185.26	Pubchem ID :	9794078
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.59
TPSA :	29.54 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) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.76
Log Po/w (XLOGP3) :	2.03
Log Po/w (WLOGP) :	2.02
Log Po/w (MLOGP) :	1.71
Log Po/w (SILICOS-IT) :	1.23
Consensus Log Po/w :	1.95

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	1.58 mg/ml ; 0.00852 mol/l
Class :	Soluble
Log S (Ali) :	-2.28
Solubility :	0.977 mg/ml ; 0.00527 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.38
Solubility :	7.69 mg/ml ; 0.0415 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.38

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P261-P273-P280-P301+P310-P305+P351+P338	UN#:	2922
Hazard Statements:	H227-H301-H315-H318-H335-H410	Packing Group:	Ⅲ
GHS Pictogram:

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