2-[(2S)-2-amino-2-[1-(hydroxymethyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2-[(2S)-2-[1-(hydroxymethyl)cyclobutyl]-2-(methylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C27H40N6O4 — CID 161004575

IUPAC2-[(2S)-2-amino-2-[1-(hydroxymethyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2-[(2S)-2-[1-(hydroxymethyl)cyclobutyl]-2-(methylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESCN[C@H](C(=O)N1C(C#N)CC2CC21)C1(CO)CCC1.N#CC1CC2CC2N1C(=O)[C@@H](N)C1(CO)CCC1
InChIInChI=1S/C14H21N3O2.C13H19N3O2/c1-16-12(14(8-18)3-2-4-14)13(19)17-10(7-15)5-9-6-11(9)17;14-6-9-4-8-5-10(8)16(9)12(18)11(15)13(7-17)2-1-3-13/h9-12,16,18H,2-6,8H2,1H3;8-11,17H,1-5,7,15H2/t9?,10?,11?,12-;8?,9?,10?,11-/m11/s1
InChIKeyTWIIGGBUTUEJHE-PRFBDAEUSA-N
MW512.66 g/mol
LogP0.24
Rot. Bonds7

About 2-[(2S)-2-amino-2-[1-(hydroxymethyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2-[(2S)-2-[1-(hydroxymethyl)cyclobutyl]-2-(methylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

2-[(2S)-2-amino-2-[1-(hydroxymethyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2-[(2S)-2-[1-(hydroxymethyl)cyclobutyl]-2-(methylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 161004575) has the molecular formula C27H40N6O4 and a molecular weight of 512.66 g/mol. Its IUPAC name is 2-[(2S)-2-amino-2-[1-(hydroxymethyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2-[(2S)-2-[1-(hydroxymethyl)cyclobutyl]-2-(methylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name2-[(2S)-2-amino-2-[1-(hydroxymethyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2-[(2S)-2-[1-(hydroxymethyl)cyclobutyl]-2-(methylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID161004575
Molecular FormulaC27H40N6O4
Molecular Weight512.66 g/mol
Exact Mass512.31
IUPAC Name2-[(2S)-2-amino-2-[1-(hydroxymethyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2-[(2S)-2-[1-(hydroxymethyl)cyclobutyl]-2-(methylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESCN[C@H](C(=O)N1C(C#N)CC2CC21)C1(CO)CCC1.N#CC1CC2CC2N1C(=O)[C@@H](N)C1(CO)CCC1
InChIInChI=1S/C14H21N3O2.C13H19N3O2/c1-16-12(14(8-18)3-2-4-14)13(19)17-10(7-15)5-9-6-11(9)17;14-6-9-4-8-5-10(8)16(9)12(18)11(15)13(7-17)2-1-3-13/h9-12,16,18H,2-6,8H2,1H3;8-11,17H,1-5,7,15H2/t9?,10?,11?,12-;8?,9?,10?,11-/m11/s1
InChIKeyTWIIGGBUTUEJHE-PRFBDAEUSA-N
XLogP0.24
TPSA166.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.66
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[(2S)-2-amino-2-[1-(hydroxymethyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2-[(2S)-2-[1-(hydroxymethyl)cyclobutyl]-2-(methylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile with MolForge

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Related Compounds

(1S,3S)-2-[2-amino-2-[1-(hydroxymethyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 147249657
tert-butyl N-[(1S)-2-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-1-[1-(hydroxymethyl)cyclopentyl]-2-oxoethyl]carbamate
CID 11349039
2-amino-2-[1-(hydroxymethyl)cyclobutyl]-1-(3-methyl-2-azabicyclo[3.1.0]hexan-2-yl)ethanone
CID 21338988
(2S)-2-amino-2-[1-(hydroxymethyl)cyclopentyl]-1-[(3R,5S)-3-methyl-2-azabicyclo[3.1.0]hexan-2-yl]ethanone
CID 58391583
(5S)-1-[2-amino-2-[1-(hydroxymethyl)cyclohexyl]acetyl]-4,5-dimethylpyrrolidine-2-carbonitrile
CID 70799635
(1S,5R,6S)-2-[2-amino-2-[1-(hydroxymethyl)cyclopentyl]acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 148910209
2-[2-amino-2-(1-prop-1-en-2-ylcyclopentyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 21339034
(5S)-2-[2-amino-2-(1-prop-1-en-2-ylcyclopentyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 147395529
(1S,3S)-2-[2-amino-2-[1-(1-fluoroethenyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 118486073
2-[(2S)-2-amino-2-(1-phenylcyclopentyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 59891421
(1S,3S,5S)-2-[(2S)-2-aminopropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 170354568
2-[(2S)-2-amino-2-[1-(1-fluoroethenyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2-[1-(1-fluoroethenyl)cyclobutyl]propanoic acid
CID 159672839

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-amino-2-[1-(hydroxymethyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2-[(2S)-2-[1-(hydroxymethyl)cyclobutyl]-2-(methylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of 2-[(2S)-2-amino-2-[1-(hydroxymethyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2-[(2S)-2-[1-(hydroxymethyl)cyclobutyl]-2-(methylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 161004575) is 2-[(2S)-2-amino-2-[1-(hydroxymethyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2-[(2S)-2-[1-(hydroxymethyl)cyclobutyl]-2-(methylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for 2-[(2S)-2-amino-2-[1-(hydroxymethyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2-[(2S)-2-[1-(hydroxymethyl)cyclobutyl]-2-(methylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for 2-[(2S)-2-amino-2-[1-(hydroxymethyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2-[(2S)-2-[1-(hydroxymethyl)cyclobutyl]-2-(methylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is CN[C@H](C(=O)N1C(C#N)CC2CC21)C1(CO)CCC1.N#CC1CC2CC2N1C(=O)[C@@H](N)C1(CO)CCC1.
What is the InChIKey of 2-[(2S)-2-amino-2-[1-(hydroxymethyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2-[(2S)-2-[1-(hydroxymethyl)cyclobutyl]-2-(methylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is TWIIGGBUTUEJHE-PRFBDAEUSA-N. The full InChI is InChI=1S/C14H21N3O2.C13H19N3O2/c1-16-12(14(8-18)3-2-4-14)13(19)17-10(7-15)5-9-6-11(9)17;14-6-9-4-8-5-10(8)16(9)12(18)11(15)13(7-17)2-1-3-13/h9-12,16,18H,2-6,8H2,1H3;8-11,17H,1-5,7,15H2/t9?,10?,11?,12-;8?,9?,10?,11-/m11/s1.
What are the key properties of 2-[(2S)-2-amino-2-[1-(hydroxymethyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2-[(2S)-2-[1-(hydroxymethyl)cyclobutyl]-2-(methylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
2-[(2S)-2-amino-2-[1-(hydroxymethyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2-[(2S)-2-[1-(hydroxymethyl)cyclobutyl]-2-(methylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 512.66 g/mol, XLogP of 0.24, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-amino-2-[1-(hydroxymethyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2-[(2S)-2-[1-(hydroxymethyl)cyclobutyl]-2-(methylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 161004575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).