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

C14H23NO2 — CID 138969722

IUPAC(7aS)-7a-propylspiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one
SMILESCCC[C@]12CCC(=O)N1C1(CCCCC1)CO2
InChIInChI=1S/C14H23NO2/c1-2-7-14-10-6-12(16)15(14)13(11-17-14)8-4-3-5-9-13/h2-11H2,1H3/t14-/m0/s1
InChIKeyIYQUAFOVZRDWDI-AWEZNQCLSA-N
MW237.34 g/mol
LogP2.84
Rot. Bonds2

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

(7aS)-7a-propylspiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one (PubChem CID 138969722) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is (7aS)-7a-propylspiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one.

Molecular Properties

Compound Name(7aS)-7a-propylspiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one
PubChem CID138969722
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name(7aS)-7a-propylspiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one
SMILESCCC[C@]12CCC(=O)N1C1(CCCCC1)CO2
InChIInChI=1S/C14H23NO2/c1-2-7-14-10-6-12(16)15(14)13(11-17-14)8-4-3-5-9-13/h2-11H2,1H3/t14-/m0/s1
InChIKeyIYQUAFOVZRDWDI-AWEZNQCLSA-N
XLogP2.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.84
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
(7aR)-7a-(2-hydroxypropan-2-yl)spiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one
CID 138969545
(7aS)-7a-methylspiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one
CID 138969721
(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
(7aS)-7,7a-dimethylspiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one
CID 138969861

Frequently Asked Questions

What is the IUPAC name of (7aS)-7a-propylspiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one?
The IUPAC name of (7aS)-7a-propylspiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one (CID 138969722) is (7aS)-7a-propylspiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one.
What is the SMILES notation for (7aS)-7a-propylspiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one?
The canonical SMILES for (7aS)-7a-propylspiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one is CCC[C@]12CCC(=O)N1C1(CCCCC1)CO2.
What is the InChIKey of (7aS)-7a-propylspiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one?
The InChIKey is IYQUAFOVZRDWDI-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H23NO2/c1-2-7-14-10-6-12(16)15(14)13(11-17-14)8-4-3-5-9-13/h2-11H2,1H3/t14-/m0/s1.
What are the key properties of (7aS)-7a-propylspiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one?
(7aS)-7a-propylspiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one has a molecular weight of 237.34 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-7a-propylspiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one is sourced from PubChem (CID 138969722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).