[(2R,3S)-3-phenyloxiran-2-yl]-pyrrolidin-1-ylmethanone

C13H15NO2 — CID 134962200

IUPAC[(2R,3S)-3-phenyloxiran-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@@H]1O[C@H]1c1ccccc1)N1CCCC1
InChIInChI=1S/C13H15NO2/c15-13(14-8-4-5-9-14)12-11(16-12)10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2/t11-,12+/m0/s1
InChIKeyUQMQISKSFRIBMF-NWDGAFQWSA-N
MW217.27 g/mol
LogP1.75
Rot. Bonds2

About [(2R,3S)-3-phenyloxiran-2-yl]-pyrrolidin-1-ylmethanone

[(2R,3S)-3-phenyloxiran-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 134962200) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is [(2R,3S)-3-phenyloxiran-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(2R,3S)-3-phenyloxiran-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID134962200
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name[(2R,3S)-3-phenyloxiran-2-yl]-pyrrolidin-1-ylmethanone
SMILESO=C([C@@H]1O[C@H]1c1ccccc1)N1CCCC1
InChIInChI=1S/C13H15NO2/c15-13(14-8-4-5-9-14)12-11(16-12)10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2/t11-,12+/m0/s1
InChIKeyUQMQISKSFRIBMF-NWDGAFQWSA-N
XLogP1.75
TPSA32.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.75
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 [(2R,3S)-3-phenyloxiran-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(2R,3S)-3-phenyloxiran-2-yl]-pyrrolidin-1-ylmethanone (CID 134962200) is [(2R,3S)-3-phenyloxiran-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(2R,3S)-3-phenyloxiran-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(2R,3S)-3-phenyloxiran-2-yl]-pyrrolidin-1-ylmethanone is O=C([C@@H]1O[C@H]1c1ccccc1)N1CCCC1.
What is the InChIKey of [(2R,3S)-3-phenyloxiran-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is UQMQISKSFRIBMF-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H15NO2/c15-13(14-8-4-5-9-14)12-11(16-12)10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2/t11-,12+/m0/s1.
What are the key properties of [(2R,3S)-3-phenyloxiran-2-yl]-pyrrolidin-1-ylmethanone?
[(2R,3S)-3-phenyloxiran-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 217.27 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-phenyloxiran-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 134962200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).