(1R,4S)-2-butyl-2-azabicyclo[2.2.0]hex-5-en-3-one

C9H13NO — CID 12955720

IUPAC(1R,4S)-2-butyl-2-azabicyclo[2.2.0]hex-5-en-3-one
SMILESCCCCN1C(=O)[C@H]2C=C[C@H]21
InChIInChI=1S/C9H13NO/c1-2-3-6-10-8-5-4-7(8)9(10)11/h4-5,7-8H,2-3,6H2,1H3/t7-,8+/m0/s1
InChIKeyFBYPHMGJAJKRHT-JGVFFNPUSA-N
MW151.21 g/mol
LogP1.18
Rot. Bonds3

About (1R,4S)-2-butyl-2-azabicyclo[2.2.0]hex-5-en-3-one

(1R,4S)-2-butyl-2-azabicyclo[2.2.0]hex-5-en-3-one (PubChem CID 12955720) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is (1R,4S)-2-butyl-2-azabicyclo[2.2.0]hex-5-en-3-one.

Molecular Properties

Compound Name(1R,4S)-2-butyl-2-azabicyclo[2.2.0]hex-5-en-3-one
PubChem CID12955720
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name(1R,4S)-2-butyl-2-azabicyclo[2.2.0]hex-5-en-3-one
SMILESCCCCN1C(=O)[C@H]2C=C[C@H]21
InChIInChI=1S/C9H13NO/c1-2-3-6-10-8-5-4-7(8)9(10)11/h4-5,7-8H,2-3,6H2,1H3/t7-,8+/m0/s1
InChIKeyFBYPHMGJAJKRHT-JGVFFNPUSA-N
XLogP1.18
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (1R,4S)-2-butyl-2-azabicyclo[2.2.0]hex-5-en-3-one?
The IUPAC name of (1R,4S)-2-butyl-2-azabicyclo[2.2.0]hex-5-en-3-one (CID 12955720) is (1R,4S)-2-butyl-2-azabicyclo[2.2.0]hex-5-en-3-one.
What is the SMILES notation for (1R,4S)-2-butyl-2-azabicyclo[2.2.0]hex-5-en-3-one?
The canonical SMILES for (1R,4S)-2-butyl-2-azabicyclo[2.2.0]hex-5-en-3-one is CCCCN1C(=O)[C@H]2C=C[C@H]21.
What is the InChIKey of (1R,4S)-2-butyl-2-azabicyclo[2.2.0]hex-5-en-3-one?
The InChIKey is FBYPHMGJAJKRHT-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H13NO/c1-2-3-6-10-8-5-4-7(8)9(10)11/h4-5,7-8H,2-3,6H2,1H3/t7-,8+/m0/s1.
What are the key properties of (1R,4S)-2-butyl-2-azabicyclo[2.2.0]hex-5-en-3-one?
(1R,4S)-2-butyl-2-azabicyclo[2.2.0]hex-5-en-3-one has a molecular weight of 151.21 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-2-butyl-2-azabicyclo[2.2.0]hex-5-en-3-one is sourced from PubChem (CID 12955720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).