(7S,7aS)-7-ethenylspiro[1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclopentane]-5-one

C12H17NO2 — CID 134968088

IUPAC(7S,7aS)-7-ethenylspiro[1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclopentane]-5-one
SMILESC=C[C@@H]1CC(=O)N2[C@@H]1COC21CCCC1
InChIInChI=1S/C12H17NO2/c1-2-9-7-11(14)13-10(9)8-15-12(13)5-3-4-6-12/h2,9-10H,1,3-8H2/t9-,10-/m1/s1
InChIKeyGWUCTGZVSADBPH-NXEZZACHSA-N
MW207.27 g/mol
LogP1.69
Rot. Bonds1

About (7S,7aS)-7-ethenylspiro[1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclopentane]-5-one

(7S,7aS)-7-ethenylspiro[1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclopentane]-5-one (PubChem CID 134968088) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is (7S,7aS)-7-ethenylspiro[1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclopentane]-5-one.

Molecular Properties

Compound Name(7S,7aS)-7-ethenylspiro[1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclopentane]-5-one
PubChem CID134968088
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name(7S,7aS)-7-ethenylspiro[1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclopentane]-5-one
SMILESC=C[C@@H]1CC(=O)N2[C@@H]1COC21CCCC1
InChIInChI=1S/C12H17NO2/c1-2-9-7-11(14)13-10(9)8-15-12(13)5-3-4-6-12/h2,9-10H,1,3-8H2/t9-,10-/m1/s1
InChIKeyGWUCTGZVSADBPH-NXEZZACHSA-N
XLogP1.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S,6S,7aR)-7a-methyl-3-propan-2-yl-6-prop-2-enyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 6711340
(6S,7aS)-6-fluoro-3,3-dimethyl-6-prop-2-enyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414577
6-fluoro-3,3-dimethyl-6-prop-2-enyl-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 142734576
(7R,7aS)-7-methylspiro[1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclopentane]-5-one
CID 134955059
(7R,7aS)-7-ethylspiro[1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclopentane]-5-one
CID 134968213
(6R,7S,7aS)-6-acetyl-3,3-dimethyl-7-prop-2-enyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 11118079
(6R)-3-cyclohexyl-6-prop-2-enyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 22863990
(6R)-3-tert-butyl-6-prop-2-enyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 22863991
(6S)-3-cyclohexyl-6-prop-2-enyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 22863993
3-Cyclohexyl-6,6-bis(prop-2-enyl)-1,3,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 23360064
(6S)-3-tert-butyl-6-prop-2-enyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 57045113
(3S,7R)-6-(2-butoxyethyl)-7-ethenyl-3-iodo-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 70320762

Frequently Asked Questions

What is the IUPAC name of (7S,7aS)-7-ethenylspiro[1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclopentane]-5-one?
The IUPAC name of (7S,7aS)-7-ethenylspiro[1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclopentane]-5-one (CID 134968088) is (7S,7aS)-7-ethenylspiro[1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclopentane]-5-one.
What is the SMILES notation for (7S,7aS)-7-ethenylspiro[1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclopentane]-5-one?
The canonical SMILES for (7S,7aS)-7-ethenylspiro[1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclopentane]-5-one is C=C[C@@H]1CC(=O)N2[C@@H]1COC21CCCC1.
What is the InChIKey of (7S,7aS)-7-ethenylspiro[1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclopentane]-5-one?
The InChIKey is GWUCTGZVSADBPH-NXEZZACHSA-N. The full InChI is InChI=1S/C12H17NO2/c1-2-9-7-11(14)13-10(9)8-15-12(13)5-3-4-6-12/h2,9-10H,1,3-8H2/t9-,10-/m1/s1.
What are the key properties of (7S,7aS)-7-ethenylspiro[1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclopentane]-5-one?
(7S,7aS)-7-ethenylspiro[1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclopentane]-5-one has a molecular weight of 207.27 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,7aS)-7-ethenylspiro[1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclopentane]-5-one is sourced from PubChem (CID 134968088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).