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

C12H19NO2 — CID 134968213

IUPAC(7R,7aS)-7-ethylspiro[1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclopentane]-5-one
SMILESCC[C@@H]1CC(=O)N2[C@@H]1COC21CCCC1
InChIInChI=1S/C12H19NO2/c1-2-9-7-11(14)13-10(9)8-15-12(13)5-3-4-6-12/h9-10H,2-8H2,1H3/t9-,10-/m1/s1
InChIKeyJJHOXYOPMHHGDI-NXEZZACHSA-N
MW209.29 g/mol
LogP1.91
Rot. Bonds1

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

(7R,7aS)-7-ethylspiro[1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclopentane]-5-one (PubChem CID 134968213) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is (7R,7aS)-7-ethylspiro[1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclopentane]-5-one.

Molecular Properties

Compound Name(7R,7aS)-7-ethylspiro[1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclopentane]-5-one
PubChem CID134968213
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name(7R,7aS)-7-ethylspiro[1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclopentane]-5-one
SMILESCC[C@@H]1CC(=O)N2[C@@H]1COC21CCCC1
InChIInChI=1S/C12H19NO2/c1-2-9-7-11(14)13-10(9)8-15-12(13)5-3-4-6-12/h9-10H,2-8H2,1H3/t9-,10-/m1/s1
InChIKeyJJHOXYOPMHHGDI-NXEZZACHSA-N
XLogP1.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-Butyl-6a-methylhexahydro-5h-furo[2,3-b]pyrrol-5-one
CID 281860
(S)-3,3-Dimethyltetrahydropyrrolo[1,2-c]oxazol-5(3H)-one
CID 10898929
(3S-cis)-(+)-Tetrahydro-3-isopropyl-7a-methylpyrrolo[2,1-b]oxazol-5(6H)-one
CID 853157
(7aS)-3,3-dimethyl-hexahydropyrrolo(1,2-c)(1,3)oxazol-5-one
CID 13746928
(6S,7S,7aS)-7-ethyl-6-fluoro-3,3-dimethyl-hexahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414013
3-Isopropyl-7a-methyltetrahydropyrrolo[2,1-b][1,3]oxazol-5(6H)-one
CID 495124
(3R,7AS)-3-isopropyl-7a-methyltetrahydropyrrolo[2,1-b]oxazol-5(6H)-one
CID 928831
(7R,7aS)-7-Ethyl-3,3-dimethyl-hexahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 118414083
(7R,7AS)-3,3,7-Trimethyltetrahydro-3H,5H-pyrrolo[1,2-C]oxazol-5-one
CID 118414533
(7aR)-7a-methyl-3-propan-2-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 370776
(7aS)-6-fluoro-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 11008405
6-Fluoro-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 70126276

Frequently Asked Questions

What is the IUPAC name of (7R,7aS)-7-ethylspiro[1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclopentane]-5-one?
The IUPAC name of (7R,7aS)-7-ethylspiro[1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclopentane]-5-one (CID 134968213) is (7R,7aS)-7-ethylspiro[1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclopentane]-5-one.
What is the SMILES notation for (7R,7aS)-7-ethylspiro[1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclopentane]-5-one?
The canonical SMILES for (7R,7aS)-7-ethylspiro[1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclopentane]-5-one is CC[C@@H]1CC(=O)N2[C@@H]1COC21CCCC1.
What is the InChIKey of (7R,7aS)-7-ethylspiro[1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclopentane]-5-one?
The InChIKey is JJHOXYOPMHHGDI-NXEZZACHSA-N. The full InChI is InChI=1S/C12H19NO2/c1-2-9-7-11(14)13-10(9)8-15-12(13)5-3-4-6-12/h9-10H,2-8H2,1H3/t9-,10-/m1/s1.
What are the key properties of (7R,7aS)-7-ethylspiro[1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclopentane]-5-one?
(7R,7aS)-7-ethylspiro[1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclopentane]-5-one has a molecular weight of 209.29 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,7aS)-7-ethylspiro[1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclopentane]-5-one is sourced from PubChem (CID 134968213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).