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

C7H11NO2 — CID 177425052

IUPAC(6S,7S)-7-ethyl-3-oxa-1-azabicyclo[4.1.0]heptan-2-one
SMILESCC[C@H]1[C@@H]2CCOC(=O)N12
InChIInChI=1S/C7H11NO2/c1-2-5-6-3-4-10-7(9)8(5)6/h5-6H,2-4H2,1H3/t5-,6-,8?/m0/s1
InChIKeyJSDYCLJQUSBHHG-AJFZSALYSA-N
MW141.17 g/mol
LogP0.99
Rot. Bonds1

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

(6S,7S)-7-ethyl-3-oxa-1-azabicyclo[4.1.0]heptan-2-one (PubChem CID 177425052) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is (6S,7S)-7-ethyl-3-oxa-1-azabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(6S,7S)-7-ethyl-3-oxa-1-azabicyclo[4.1.0]heptan-2-one
PubChem CID177425052
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name(6S,7S)-7-ethyl-3-oxa-1-azabicyclo[4.1.0]heptan-2-one
SMILESCC[C@H]1[C@@H]2CCOC(=O)N12
InChIInChI=1S/C7H11NO2/c1-2-5-6-3-4-10-7(9)8(5)6/h5-6H,2-4H2,1H3/t5-,6-,8?/m0/s1
InChIKeyJSDYCLJQUSBHHG-AJFZSALYSA-N
XLogP0.99
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (6S,7S)-7-ethyl-3-oxa-1-azabicyclo[4.1.0]heptan-2-one?
The IUPAC name of (6S,7S)-7-ethyl-3-oxa-1-azabicyclo[4.1.0]heptan-2-one (CID 177425052) is (6S,7S)-7-ethyl-3-oxa-1-azabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (6S,7S)-7-ethyl-3-oxa-1-azabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (6S,7S)-7-ethyl-3-oxa-1-azabicyclo[4.1.0]heptan-2-one is CC[C@H]1[C@@H]2CCOC(=O)N12.
What is the InChIKey of (6S,7S)-7-ethyl-3-oxa-1-azabicyclo[4.1.0]heptan-2-one?
The InChIKey is JSDYCLJQUSBHHG-AJFZSALYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-2-5-6-3-4-10-7(9)8(5)6/h5-6H,2-4H2,1H3/t5-,6-,8?/m0/s1.
What are the key properties of (6S,7S)-7-ethyl-3-oxa-1-azabicyclo[4.1.0]heptan-2-one?
(6S,7S)-7-ethyl-3-oxa-1-azabicyclo[4.1.0]heptan-2-one has a molecular weight of 141.17 g/mol, XLogP of 0.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-7-ethyl-3-oxa-1-azabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 177425052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).