1-[(1S,2S,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]pyrrolidin-2-one

C10H15NO2 — CID 122202809

IUPAC1-[(1S,2S,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]pyrrolidin-2-one
SMILESO=C1CCCN1[C@H]1CCC[C@H]2O[C@H]21
InChIInChI=1S/C10H15NO2/c12-9-5-2-6-11(9)7-3-1-4-8-10(7)13-8/h7-8,10H,1-6H2/t7-,8+,10-/m0/s1
InChIKeyHNXRRBAMRKLPBK-XKSSXDPKSA-N
MW181.23 g/mol
LogP0.93
Rot. Bonds1

About 1-[(1S,2S,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]pyrrolidin-2-one

1-[(1S,2S,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]pyrrolidin-2-one (PubChem CID 122202809) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 1-[(1S,2S,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(1S,2S,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]pyrrolidin-2-one
PubChem CID122202809
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name1-[(1S,2S,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]pyrrolidin-2-one
SMILESO=C1CCCN1[C@H]1CCC[C@H]2O[C@H]21
InChIInChI=1S/C10H15NO2/c12-9-5-2-6-11(9)7-3-1-4-8-10(7)13-8/h7-8,10H,1-6H2/t7-,8+,10-/m0/s1
InChIKeyHNXRRBAMRKLPBK-XKSSXDPKSA-N
XLogP0.93
TPSA32.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 50.93
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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Related Compounds

1-[(1R,2R,6S)-7-oxabicyclo[4.1.0]heptan-2-yl]pyrrolidin-2-one
CID 122202808

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(1S,2S,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]pyrrolidin-2-one (CID 122202809) is 1-[(1S,2S,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(1S,2S,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(1S,2S,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]pyrrolidin-2-one is O=C1CCCN1[C@H]1CCC[C@H]2O[C@H]21.
What is the InChIKey of 1-[(1S,2S,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]pyrrolidin-2-one?
The InChIKey is HNXRRBAMRKLPBK-XKSSXDPKSA-N. The full InChI is InChI=1S/C10H15NO2/c12-9-5-2-6-11(9)7-3-1-4-8-10(7)13-8/h7-8,10H,1-6H2/t7-,8+,10-/m0/s1.
What are the key properties of 1-[(1S,2S,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]pyrrolidin-2-one?
1-[(1S,2S,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]pyrrolidin-2-one has a molecular weight of 181.23 g/mol, XLogP of 0.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 122202809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).