(1S,3S,5S)-2-[(2S)-2-amino-3,3-dimethylpent-4-enoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C13H19N3O — CID 11405274

IUPAC(1S,3S,5S)-2-[(2S)-2-amino-3,3-dimethylpent-4-enoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESC=CC(C)(C)[C@H](N)C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21
InChIInChI=1S/C13H19N3O/c1-4-13(2,3)11(15)12(17)16-9(7-14)5-8-6-10(8)16/h4,8-11H,1,5-6,15H2,2-3H3/t8-,9+,10+,11-/m1/s1
InChIKeyGSCSWPJNZSKJNO-VPOLOUISSA-N
MW233.31 g/mol
LogP1.04
Rot. Bonds3

About (1S,3S,5S)-2-[(2S)-2-amino-3,3-dimethylpent-4-enoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

(1S,3S,5S)-2-[(2S)-2-amino-3,3-dimethylpent-4-enoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 11405274) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is (1S,3S,5S)-2-[(2S)-2-amino-3,3-dimethylpent-4-enoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name(1S,3S,5S)-2-[(2S)-2-amino-3,3-dimethylpent-4-enoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID11405274
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name(1S,3S,5S)-2-[(2S)-2-amino-3,3-dimethylpent-4-enoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESC=CC(C)(C)[C@H](N)C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21
InChIInChI=1S/C13H19N3O/c1-4-13(2,3)11(15)12(17)16-9(7-14)5-8-6-10(8)16/h4,8-11H,1,5-6,15H2,2-3H3/t8-,9+,10+,11-/m1/s1
InChIKeyGSCSWPJNZSKJNO-VPOLOUISSA-N
XLogP1.04
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-3,3-dimethylpent-4-enoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-3,3-dimethylpent-4-enoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 11405274) is (1S,3S,5S)-2-[(2S)-2-amino-3,3-dimethylpent-4-enoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for (1S,3S,5S)-2-[(2S)-2-amino-3,3-dimethylpent-4-enoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for (1S,3S,5S)-2-[(2S)-2-amino-3,3-dimethylpent-4-enoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is C=CC(C)(C)[C@H](N)C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21.
What is the InChIKey of (1S,3S,5S)-2-[(2S)-2-amino-3,3-dimethylpent-4-enoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is GSCSWPJNZSKJNO-VPOLOUISSA-N. The full InChI is InChI=1S/C13H19N3O/c1-4-13(2,3)11(15)12(17)16-9(7-14)5-8-6-10(8)16/h4,8-11H,1,5-6,15H2,2-3H3/t8-,9+,10+,11-/m1/s1.
What are the key properties of (1S,3S,5S)-2-[(2S)-2-amino-3,3-dimethylpent-4-enoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(1S,3S,5S)-2-[(2S)-2-amino-3,3-dimethylpent-4-enoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 233.31 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-2-[(2S)-2-amino-3,3-dimethylpent-4-enoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 11405274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).