(1S)-2-(2-amino-4-hydroxy-3,3-dimethylbutanoyl)-2-azabicyclo[3.2.0]heptane-3-carbonitrile

C13H21N3O2 — CID 146714882

IUPAC(1S)-2-(2-amino-4-hydroxy-3,3-dimethylbutanoyl)-2-azabicyclo[3.2.0]heptane-3-carbonitrile
SMILESCC(C)(CO)C(N)C(=O)N1C(C#N)CC2CC[C@@H]21
InChIInChI=1S/C13H21N3O2/c1-13(2,7-17)11(15)12(18)16-9(6-14)5-8-3-4-10(8)16/h8-11,17H,3-5,7,15H2,1-2H3/t8?,9?,10-,11?/m0/s1
InChIKeyRDFIYANGSUATST-MWJCJQSMSA-N
MW251.33 g/mol
LogP0.24
Rot. Bonds3

About (1S)-2-(2-amino-4-hydroxy-3,3-dimethylbutanoyl)-2-azabicyclo[3.2.0]heptane-3-carbonitrile

(1S)-2-(2-amino-4-hydroxy-3,3-dimethylbutanoyl)-2-azabicyclo[3.2.0]heptane-3-carbonitrile (PubChem CID 146714882) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is (1S)-2-(2-amino-4-hydroxy-3,3-dimethylbutanoyl)-2-azabicyclo[3.2.0]heptane-3-carbonitrile.

Molecular Properties

Compound Name(1S)-2-(2-amino-4-hydroxy-3,3-dimethylbutanoyl)-2-azabicyclo[3.2.0]heptane-3-carbonitrile
PubChem CID146714882
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name(1S)-2-(2-amino-4-hydroxy-3,3-dimethylbutanoyl)-2-azabicyclo[3.2.0]heptane-3-carbonitrile
SMILESCC(C)(CO)C(N)C(=O)N1C(C#N)CC2CC[C@@H]21
InChIInChI=1S/C13H21N3O2/c1-13(2,7-17)11(15)12(18)16-9(6-14)5-8-3-4-10(8)16/h8-11,17H,3-5,7,15H2,1-2H3/t8?,9?,10-,11?/m0/s1
InChIKeyRDFIYANGSUATST-MWJCJQSMSA-N
XLogP0.24
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,3S,5S)-2-[(2S)-2-aminopropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 170354568
(1S,3S,5S)-2-[(2S)-2-amino-3,3-diethyl-5-hydroxyhex-5-enoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 138749481
2-(2-amino-3-tert-butylsulfonylpropanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 21339046
(1S,3S,5S)-2-[(2S)-2-amino-2-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 66896083
(1S,3S)-2-[2-amino-2-[1-(hydroxymethyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 147249657
(2R,3aS,6aR)-1-acetyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonitrile
CID 70445564
(1R,3R,5R)-2-(2-methylpropanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 176757759
(1S,3S,5S)-2-[(2S)-2-(1-acetylpiperidin-4-yl)-2-aminoacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 71568805
(1S,5S)-2-(3,3-dimethylbutanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 58364482
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
(1S,3S,5S)-2-[(2S)-2-amino-2-(8-pentan-3-yl-8-azabicyclo[3.2.1]octan-3-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 25232218
(3S)-2-[(2S)-2-amino-2-(7-ethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 70799618

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(2-amino-4-hydroxy-3,3-dimethylbutanoyl)-2-azabicyclo[3.2.0]heptane-3-carbonitrile?
The IUPAC name of (1S)-2-(2-amino-4-hydroxy-3,3-dimethylbutanoyl)-2-azabicyclo[3.2.0]heptane-3-carbonitrile (CID 146714882) is (1S)-2-(2-amino-4-hydroxy-3,3-dimethylbutanoyl)-2-azabicyclo[3.2.0]heptane-3-carbonitrile.
What is the SMILES notation for (1S)-2-(2-amino-4-hydroxy-3,3-dimethylbutanoyl)-2-azabicyclo[3.2.0]heptane-3-carbonitrile?
The canonical SMILES for (1S)-2-(2-amino-4-hydroxy-3,3-dimethylbutanoyl)-2-azabicyclo[3.2.0]heptane-3-carbonitrile is CC(C)(CO)C(N)C(=O)N1C(C#N)CC2CC[C@@H]21.
What is the InChIKey of (1S)-2-(2-amino-4-hydroxy-3,3-dimethylbutanoyl)-2-azabicyclo[3.2.0]heptane-3-carbonitrile?
The InChIKey is RDFIYANGSUATST-MWJCJQSMSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-13(2,7-17)11(15)12(18)16-9(6-14)5-8-3-4-10(8)16/h8-11,17H,3-5,7,15H2,1-2H3/t8?,9?,10-,11?/m0/s1.
What are the key properties of (1S)-2-(2-amino-4-hydroxy-3,3-dimethylbutanoyl)-2-azabicyclo[3.2.0]heptane-3-carbonitrile?
(1S)-2-(2-amino-4-hydroxy-3,3-dimethylbutanoyl)-2-azabicyclo[3.2.0]heptane-3-carbonitrile has a molecular weight of 251.33 g/mol, XLogP of 0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(2-amino-4-hydroxy-3,3-dimethylbutanoyl)-2-azabicyclo[3.2.0]heptane-3-carbonitrile is sourced from PubChem (CID 146714882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).