(3R,6S,7S,7aS)-6,7-dimethyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

C14H17NO2 — CID 11218500

IUPAC(3R,6S,7S,7aS)-6,7-dimethyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESC[C@H]1[C@H](C)C(=O)N2[C@@H](c3ccccc3)OC[C@H]12
InChIInChI=1S/C14H17NO2/c1-9-10(2)13(16)15-12(9)8-17-14(15)11-6-4-3-5-7-11/h3-7,9-10,12,14H,8H2,1-2H3/t9-,10-,12+,14+/m0/s1
InChIKeyHNWNCHYKDCMSOV-BQSGVUBFSA-N
MW231.30 g/mol
LogP2.20
Rot. Bonds1

About (3R,6S,7S,7aS)-6,7-dimethyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

(3R,6S,7S,7aS)-6,7-dimethyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 11218500) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is (3R,6S,7S,7aS)-6,7-dimethyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3R,6S,7S,7aS)-6,7-dimethyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID11218500
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name(3R,6S,7S,7aS)-6,7-dimethyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESC[C@H]1[C@H](C)C(=O)N2[C@@H](c3ccccc3)OC[C@H]12
InChIInChI=1S/C14H17NO2/c1-9-10(2)13(16)15-12(9)8-17-14(15)11-6-4-3-5-7-11/h3-7,9-10,12,14H,8H2,1-2H3/t9-,10-,12+,14+/m0/s1
InChIKeyHNWNCHYKDCMSOV-BQSGVUBFSA-N
XLogP2.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3R,6S,7S,7aS)-6,7-dimethyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,6S,7S,7aS)-6,7-dimethyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (3R,6S,7S,7aS)-6,7-dimethyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (CID 11218500) is (3R,6S,7S,7aS)-6,7-dimethyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (3R,6S,7S,7aS)-6,7-dimethyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (3R,6S,7S,7aS)-6,7-dimethyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is C[C@H]1[C@H](C)C(=O)N2[C@@H](c3ccccc3)OC[C@H]12.
What is the InChIKey of (3R,6S,7S,7aS)-6,7-dimethyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is HNWNCHYKDCMSOV-BQSGVUBFSA-N. The full InChI is InChI=1S/C14H17NO2/c1-9-10(2)13(16)15-12(9)8-17-14(15)11-6-4-3-5-7-11/h3-7,9-10,12,14H,8H2,1-2H3/t9-,10-,12+,14+/m0/s1.
What are the key properties of (3R,6S,7S,7aS)-6,7-dimethyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
(3R,6S,7S,7aS)-6,7-dimethyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 231.30 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,7S,7aS)-6,7-dimethyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 11218500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).