(7S,7aS)-7,7a-dimethylspiro[6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-5-one

C13H21NO2 — CID 91932523

IUPAC(7S,7aS)-7,7a-dimethylspiro[6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-5-one
SMILESC[C@H]1CC(=O)N2C3(CCCCC3)OC[C@]12C
InChIInChI=1S/C13H21NO2/c1-10-8-11(15)14-12(10,2)9-16-13(14)6-4-3-5-7-13/h10H,3-9H2,1-2H3/t10-,12+/m0/s1
InChIKeyNOJHSEGBJWTAIJ-CMPLNLGQSA-N
MW223.32 g/mol
LogP2.30
Rot. Bonds

About (7S,7aS)-7,7a-dimethylspiro[6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-5-one

(7S,7aS)-7,7a-dimethylspiro[6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-5-one (PubChem CID 91932523) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is (7S,7aS)-7,7a-dimethylspiro[6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-5-one.

Molecular Properties

Compound Name(7S,7aS)-7,7a-dimethylspiro[6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-5-one
PubChem CID91932523
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name(7S,7aS)-7,7a-dimethylspiro[6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-5-one
SMILESC[C@H]1CC(=O)N2C3(CCCCC3)OC[C@]12C
InChIInChI=1S/C13H21NO2/c1-10-8-11(15)14-12(10,2)9-16-13(14)6-4-3-5-7-13/h10H,3-9H2,1-2H3/t10-,12+/m0/s1
InChIKeyNOJHSEGBJWTAIJ-CMPLNLGQSA-N
XLogP2.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7a'-Propyldihydro-1'H-spiro[cyclohexane-1,3'-pyrrolo[1,2-c]oxazol]-5'(6'H)-one
CID 91930377
7a'-Ethyldihydro-1'H-spiro[cyclohexane-1,3'-pyrrolo[1,2-c]oxazol]-5'(6'H)-one
CID 91930387
7a'-Methyldihydro-1'H-spiro[cyclohexane-1,3'-pyrrolo[1,2-c]oxazol]-5'(6'H)-one
CID 91930399
7a'-Isobutyldihydro-1'H-spiro[cyclohexane-1,3'-pyrrolo[1,2-c]oxazol]-5'(6'H)-one
CID 91930402
(6'R*,7a'S*)-7a'-Ethyl-6'-methyldihydro-1'H-spiro[cyclohexane-1,3'-pyrrolo[1,2-c]oxazol]-5'(6'H)-one
CID 91932537
2-(5'-Oxodihydro-1'H-spiro[cyclohexane-1,3'-pyrrolo[1,2-c]oxazol]-7a'(5'H)-yl)ethyl acetate
CID 91932546
(7aS)-7a-methylspiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one
CID 138969721
(7aS)-7a-propylspiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one
CID 138969722
(7aS)-7,7a-dimethylspiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one
CID 138969861
(6R,7aS)-7a-ethyl-6-methylspiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one
CID 138970521
(7aS)-7a-ethylspiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one
CID 138970522
(7R,7aS)-7-ethylspiro[1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-5-one
CID 168305121

Frequently Asked Questions

What is the IUPAC name of (7S,7aS)-7,7a-dimethylspiro[6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-5-one?
The IUPAC name of (7S,7aS)-7,7a-dimethylspiro[6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-5-one (CID 91932523) is (7S,7aS)-7,7a-dimethylspiro[6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-5-one.
What is the SMILES notation for (7S,7aS)-7,7a-dimethylspiro[6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-5-one?
The canonical SMILES for (7S,7aS)-7,7a-dimethylspiro[6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-5-one is C[C@H]1CC(=O)N2C3(CCCCC3)OC[C@]12C.
What is the InChIKey of (7S,7aS)-7,7a-dimethylspiro[6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-5-one?
The InChIKey is NOJHSEGBJWTAIJ-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H21NO2/c1-10-8-11(15)14-12(10,2)9-16-13(14)6-4-3-5-7-13/h10H,3-9H2,1-2H3/t10-,12+/m0/s1.
What are the key properties of (7S,7aS)-7,7a-dimethylspiro[6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-5-one?
(7S,7aS)-7,7a-dimethylspiro[6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-5-one has a molecular weight of 223.32 g/mol, XLogP of 2.30, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,7aS)-7,7a-dimethylspiro[6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-5-one is sourced from PubChem (CID 91932523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).