(2R,4R)-tert-Butyl 4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate hydrochloride

Introduction

CAS No. :	1279038-50-4	MDL No. :	MFCD11101163
Formula :	C10H21ClN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CBLODQXSQDSMHU-SCLLHFNJSA-N
M.W :	252.74	Pubchem ID :	45072437
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	67.43
TPSA :	75.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.55
Log Po/w (WLOGP) :	0.74
Log Po/w (MLOGP) :	0.32
Log Po/w (SILICOS-IT) :	-0.45
Consensus Log Po/w :	0.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.49
Solubility :	8.19 mg/ml ; 0.0324 mol/l
Class :	Very soluble
Log S (Ali) :	-1.71
Solubility :	4.89 mg/ml ; 0.0193 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.24
Solubility :	145.0 mg/ml ; 0.573 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.21

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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