(S)-1-Boc-2-Formylpyrrolidine

Introduction

CAS No. :	69610-41-9	MDL No. :	MFCD00274186
Formula :	C10H17NO3	Boiling Point :	-
Linear Structure Formula :	(CH3)3COC(O)(NC4H7)C(O)H	InChI Key :	YDBPZCVWPFMBDH-QMMMGPOBSA-N
M.W :	199.25	Pubchem ID :	2734674
Synonyms :		Chemical Name :	(S)-1-Boc-2-Formylpyrrolidine

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.79
TPSA :	46.61 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) :	-6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	1.16
Log Po/w (WLOGP) :	1.2
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	0.95
Consensus Log Po/w :	1.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.54
Solubility :	5.72 mg/ml ; 0.0287 mol/l
Class :	Very soluble
Log S (Ali) :	-1.73
Solubility :	3.68 mg/ml ; 0.0185 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.95
Solubility :	22.5 mg/ml ; 0.113 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.42

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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