(S)-tert-Butyl 2-((methylamino)methyl)pyrrolidine-1-carboxylate

Introduction

CAS No. :	191231-58-0	MDL No. :	MFCD07786221
Formula :	C11H22N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NHOPGDPSLMBDQD-VIFPVBQESA-N
M.W :	214.31	Pubchem ID :	24256605
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.91
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	64.2
TPSA :	41.57 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) :	-6.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.09
Log Po/w (XLOGP3) :	1.24
Log Po/w (WLOGP) :	1.22
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	0.86
Consensus Log Po/w :	1.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.62
Solubility :	5.14 mg/ml ; 0.024 mol/l
Class :	Very soluble
Log S (Ali) :	-1.71
Solubility :	4.17 mg/ml ; 0.0195 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.84
Solubility :	3.06 mg/ml ; 0.0143 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.74

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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