(3R,4R)-tert-Butyl 3-amino-4-methoxypyrrolidine-1-carboxylate

Introduction

CAS No. :	1400562-12-0	MDL No. :	MFCD20230534
Formula :	C10H20N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	STYSIWNZDIJKGC-HTQZYQBOSA-N
M.W :	216.28	Pubchem ID :	57349954
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.39
TPSA :	64.79 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) :	-7.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.61
Log Po/w (XLOGP3) :	-0.07
Log Po/w (WLOGP) :	0.2
Log Po/w (MLOGP) :	0.03
Log Po/w (SILICOS-IT) :	-0.31
Consensus Log Po/w :	0.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.87
Solubility :	29.0 mg/ml ; 0.134 mol/l
Class :	Very soluble
Log S (Ali) :	-0.84
Solubility :	31.3 mg/ml ; 0.145 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.54
Solubility :	62.4 mg/ml ; 0.288 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.26

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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