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

C15H23N3O — CID 11474308

IUPAC(1S,3S,5S)-2-[(2S)-2-amino-3,3-diethylpent-4-enoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESC=CC(CC)(CC)[C@H](N)C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21
InChIInChI=1S/C15H23N3O/c1-4-15(5-2,6-3)13(17)14(19)18-11(9-16)7-10-8-12(10)18/h4,10-13H,1,5-8,17H2,2-3H3/t10-,11+,12+,13-/m1/s1
InChIKeyFBNJTCGTBDCXNZ-MROQNXINSA-N
MW261.37 g/mol
LogP1.82
Rot. Bonds5

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

(1S,3S,5S)-2-[(2S)-2-amino-3,3-diethylpent-4-enoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 11474308) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is (1S,3S,5S)-2-[(2S)-2-amino-3,3-diethylpent-4-enoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name(1S,3S,5S)-2-[(2S)-2-amino-3,3-diethylpent-4-enoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID11474308
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name(1S,3S,5S)-2-[(2S)-2-amino-3,3-diethylpent-4-enoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESC=CC(CC)(CC)[C@H](N)C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21
InChIInChI=1S/C15H23N3O/c1-4-15(5-2,6-3)13(17)14(19)18-11(9-16)7-10-8-12(10)18/h4,10-13H,1,5-8,17H2,2-3H3/t10-,11+,12+,13-/m1/s1
InChIKeyFBNJTCGTBDCXNZ-MROQNXINSA-N
XLogP1.82
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.82
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-diethylpent-4-enoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-3,3-diethylpent-4-enoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 11474308) is (1S,3S,5S)-2-[(2S)-2-amino-3,3-diethylpent-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-diethylpent-4-enoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for (1S,3S,5S)-2-[(2S)-2-amino-3,3-diethylpent-4-enoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is C=CC(CC)(CC)[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-diethylpent-4-enoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is FBNJTCGTBDCXNZ-MROQNXINSA-N. The full InChI is InChI=1S/C15H23N3O/c1-4-15(5-2,6-3)13(17)14(19)18-11(9-16)7-10-8-12(10)18/h4,10-13H,1,5-8,17H2,2-3H3/t10-,11+,12+,13-/m1/s1.
What are the key properties of (1S,3S,5S)-2-[(2S)-2-amino-3,3-diethylpent-4-enoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(1S,3S,5S)-2-[(2S)-2-amino-3,3-diethylpent-4-enoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 261.37 g/mol, XLogP of 1.82, 5 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-diethylpent-4-enoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 11474308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).