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

C13H19N3O2 — CID 147249657

IUPAC(1S,3S)-2-[2-amino-2-[1-(hydroxymethyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESN#C[C@@H]1CC2C[C@@H]2N1C(=O)C(N)C1(CO)CCC1
InChIInChI=1S/C13H19N3O2/c14-6-9-4-8-5-10(8)16(9)12(18)11(15)13(7-17)2-1-3-13/h8-11,17H,1-5,7,15H2/t8?,9-,10-,11?/m0/s1
InChIKeyCMKYSPWIUMHMJR-SEQHWMEXSA-N
MW249.31 g/mol
LogP-0.01
Rot. Bonds3

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

(1S,3S)-2-[2-amino-2-[1-(hydroxymethyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 147249657) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is (1S,3S)-2-[2-amino-2-[1-(hydroxymethyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name(1S,3S)-2-[2-amino-2-[1-(hydroxymethyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID147249657
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name(1S,3S)-2-[2-amino-2-[1-(hydroxymethyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESN#C[C@@H]1CC2C[C@@H]2N1C(=O)C(N)C1(CO)CCC1
InChIInChI=1S/C13H19N3O2/c14-6-9-4-8-5-10(8)16(9)12(18)11(15)13(7-17)2-1-3-13/h8-11,17H,1-5,7,15H2/t8?,9-,10-,11?/m0/s1
InChIKeyCMKYSPWIUMHMJR-SEQHWMEXSA-N
XLogP-0.01
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
2-amino-2-[1-(hydroxymethyl)cyclobutyl]-1-(3-methyl-2-azabicyclo[3.1.0]hexan-2-yl)ethanone
CID 21338988
(1S,3S)-2-[2-amino-2-[1-(1-fluoroethenyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 118486073
(5S)-1-[2-amino-2-[1-(hydroxymethyl)cyclohexyl]acetyl]-4,5-dimethylpyrrolidine-2-carbonitrile
CID 70799635
(2S)-2-amino-2-[1-(hydroxymethyl)cyclopentyl]-1-[(3R,5S)-3-methyl-2-azabicyclo[3.1.0]hexan-2-yl]ethanone
CID 58391583
(1S,5R,6S)-2-[2-amino-2-[1-(hydroxymethyl)cyclopentyl]acetyl]-6-methyl-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 148910209
2-[(2S)-2-amino-2-(1-phenylcyclopentyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 59891421
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
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
(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 (1S,3S)-2-[2-amino-2-[1-(hydroxymethyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of (1S,3S)-2-[2-amino-2-[1-(hydroxymethyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 147249657) is (1S,3S)-2-[2-amino-2-[1-(hydroxymethyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for (1S,3S)-2-[2-amino-2-[1-(hydroxymethyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for (1S,3S)-2-[2-amino-2-[1-(hydroxymethyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is N#C[C@@H]1CC2C[C@@H]2N1C(=O)C(N)C1(CO)CCC1.
What is the InChIKey of (1S,3S)-2-[2-amino-2-[1-(hydroxymethyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is CMKYSPWIUMHMJR-SEQHWMEXSA-N. The full InChI is InChI=1S/C13H19N3O2/c14-6-9-4-8-5-10(8)16(9)12(18)11(15)13(7-17)2-1-3-13/h8-11,17H,1-5,7,15H2/t8?,9-,10-,11?/m0/s1.
What are the key properties of (1S,3S)-2-[2-amino-2-[1-(hydroxymethyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(1S,3S)-2-[2-amino-2-[1-(hydroxymethyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 249.31 g/mol, XLogP of -0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-2-[2-amino-2-[1-(hydroxymethyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 147249657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).