(1S,6S)-3-(3-phenylpropanoyl)-7-oxa-3-azabicyclo[4.1.0]heptan-2-one

C14H15NO3 — CID 162951829

IUPAC(1S,6S)-3-(3-phenylpropanoyl)-7-oxa-3-azabicyclo[4.1.0]heptan-2-one
SMILESO=C(CCc1ccccc1)N1CC[C@@H]2O[C@@H]2C1=O
InChIInChI=1S/C14H15NO3/c16-12(7-6-10-4-2-1-3-5-10)15-9-8-11-13(18-11)14(15)17/h1-5,11,13H,6-9H2/t11-,13-/m0/s1
InChIKeyMRTPCEFFFZFDGL-AAEUAGOBSA-N
MW245.28 g/mol
LogP1.15
Rot. Bonds3

About (1S,6S)-3-(3-phenylpropanoyl)-7-oxa-3-azabicyclo[4.1.0]heptan-2-one

(1S,6S)-3-(3-phenylpropanoyl)-7-oxa-3-azabicyclo[4.1.0]heptan-2-one (PubChem CID 162951829) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is (1S,6S)-3-(3-phenylpropanoyl)-7-oxa-3-azabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(1S,6S)-3-(3-phenylpropanoyl)-7-oxa-3-azabicyclo[4.1.0]heptan-2-one
PubChem CID162951829
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name(1S,6S)-3-(3-phenylpropanoyl)-7-oxa-3-azabicyclo[4.1.0]heptan-2-one
SMILESO=C(CCc1ccccc1)N1CC[C@@H]2O[C@@H]2C1=O
InChIInChI=1S/C14H15NO3/c16-12(7-6-10-4-2-1-3-5-10)15-9-8-11-13(18-11)14(15)17/h1-5,11,13H,6-9H2/t11-,13-/m0/s1
InChIKeyMRTPCEFFFZFDGL-AAEUAGOBSA-N
XLogP1.15
TPSA49.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,6S)-3-(3-phenylpropanoyl)-7-oxa-3-azabicyclo[4.1.0]heptan-2-one?
The IUPAC name of (1S,6S)-3-(3-phenylpropanoyl)-7-oxa-3-azabicyclo[4.1.0]heptan-2-one (CID 162951829) is (1S,6S)-3-(3-phenylpropanoyl)-7-oxa-3-azabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (1S,6S)-3-(3-phenylpropanoyl)-7-oxa-3-azabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (1S,6S)-3-(3-phenylpropanoyl)-7-oxa-3-azabicyclo[4.1.0]heptan-2-one is O=C(CCc1ccccc1)N1CC[C@@H]2O[C@@H]2C1=O.
What is the InChIKey of (1S,6S)-3-(3-phenylpropanoyl)-7-oxa-3-azabicyclo[4.1.0]heptan-2-one?
The InChIKey is MRTPCEFFFZFDGL-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H15NO3/c16-12(7-6-10-4-2-1-3-5-10)15-9-8-11-13(18-11)14(15)17/h1-5,11,13H,6-9H2/t11-,13-/m0/s1.
What are the key properties of (1S,6S)-3-(3-phenylpropanoyl)-7-oxa-3-azabicyclo[4.1.0]heptan-2-one?
(1S,6S)-3-(3-phenylpropanoyl)-7-oxa-3-azabicyclo[4.1.0]heptan-2-one has a molecular weight of 245.28 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-3-(3-phenylpropanoyl)-7-oxa-3-azabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 162951829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).