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

C13H21NO2 — CID 138969861

IUPAC(7aS)-7,7a-dimethylspiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one
SMILESCC1CC(=O)N2C3(CCCCC3)CO[C@@]12C
InChIInChI=1S/C13H21NO2/c1-10-8-11(15)14-12(10,2)16-9-13(14)6-4-3-5-7-13/h10H,3-9H2,1-2H3/t10?,12-/m0/s1
InChIKeyCFOIGGSBEPULEM-KFJBMODSSA-N
MW223.32 g/mol
LogP2.30
Rot. Bonds

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

(7aS)-7,7a-dimethylspiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one (PubChem CID 138969861) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is (7aS)-7,7a-dimethylspiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one.

Molecular Properties

Compound Name(7aS)-7,7a-dimethylspiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one
PubChem CID138969861
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name(7aS)-7,7a-dimethylspiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one
SMILESCC1CC(=O)N2C3(CCCCC3)CO[C@@]12C
InChIInChI=1S/C13H21NO2/c1-10-8-11(15)14-12(10,2)16-9-13(14)6-4-3-5-7-13/h10H,3-9H2,1-2H3/t10?,12-/m0/s1
InChIKeyCFOIGGSBEPULEM-KFJBMODSSA-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

(7aR)-7a-(trifluoromethyl)spiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one
CID 138969856
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
(7S,7a'S)-7',7a'-Dimethyldihydro-1'H-spiro[cyclohexane-1,3'-pyrrolo[1,2-c]oxazol]-5'(6'H)-one
CID 91932523
(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
(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
(7aR)-7a-cyclohexylspiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one
CID 138969724
methyl 3-[(7aR)-5-oxospiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-7a-yl]propanoate
CID 138969859
CID 138970170
CID 138970170

Frequently Asked Questions

What is the IUPAC name of (7aS)-7,7a-dimethylspiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one?
The IUPAC name of (7aS)-7,7a-dimethylspiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one (CID 138969861) is (7aS)-7,7a-dimethylspiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one.
What is the SMILES notation for (7aS)-7,7a-dimethylspiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one?
The canonical SMILES for (7aS)-7,7a-dimethylspiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one is CC1CC(=O)N2C3(CCCCC3)CO[C@@]12C.
What is the InChIKey of (7aS)-7,7a-dimethylspiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one?
The InChIKey is CFOIGGSBEPULEM-KFJBMODSSA-N. The full InChI is InChI=1S/C13H21NO2/c1-10-8-11(15)14-12(10,2)16-9-13(14)6-4-3-5-7-13/h10H,3-9H2,1-2H3/t10?,12-/m0/s1.
What are the key properties of (7aS)-7,7a-dimethylspiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one?
(7aS)-7,7a-dimethylspiro[6,7-dihydro-2H-pyrrolo[2,1-b][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 (7aS)-7,7a-dimethylspiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one is sourced from PubChem (CID 138969861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).