(7aR)-7a-(2-hydroxypropan-2-yl)spiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one

C14H23NO3 — CID 138969545

IUPAC(7aR)-7a-(2-hydroxypropan-2-yl)spiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one
SMILESCC(C)(O)[C@]12CCC(=O)N1C1(CCCCC1)CO2
InChIInChI=1S/C14H23NO3/c1-12(2,17)14-9-6-11(16)15(14)13(10-18-14)7-4-3-5-8-13/h17H,3-10H2,1-2H3/t14-/m1/s1
InChIKeyDVXTVMJYFUWBBJ-CQSZACIVSA-N
MW253.34 g/mol
LogP1.81
Rot. Bonds1

About (7aR)-7a-(2-hydroxypropan-2-yl)spiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one

(7aR)-7a-(2-hydroxypropan-2-yl)spiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one (PubChem CID 138969545) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is (7aR)-7a-(2-hydroxypropan-2-yl)spiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one.

Molecular Properties

Compound Name(7aR)-7a-(2-hydroxypropan-2-yl)spiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one
PubChem CID138969545
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name(7aR)-7a-(2-hydroxypropan-2-yl)spiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one
SMILESCC(C)(O)[C@]12CCC(=O)N1C1(CCCCC1)CO2
InChIInChI=1S/C14H23NO3/c1-12(2,17)14-9-6-11(16)15(14)13(10-18-14)7-4-3-5-8-13/h17H,3-10H2,1-2H3/t14-/m1/s1
InChIKeyDVXTVMJYFUWBBJ-CQSZACIVSA-N
XLogP1.81
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (7aR)-7a-(2-hydroxypropan-2-yl)spiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one with MolForge

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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
(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
(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
7-Hydroxy-7-methyl-8-propan-2-yloxy-1,2,5,6-tetrahydropyrrolizin-3-one
CID 102052251
8-Ethoxy-7-hydroxy-7-methyl-1,2,5,6-tetrahydropyrrolizin-3-one
CID 102052252

Frequently Asked Questions

What is the IUPAC name of (7aR)-7a-(2-hydroxypropan-2-yl)spiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one?
The IUPAC name of (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) is (7aR)-7a-(2-hydroxypropan-2-yl)spiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one.
What is the SMILES notation for (7aR)-7a-(2-hydroxypropan-2-yl)spiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one?
The canonical SMILES for (7aR)-7a-(2-hydroxypropan-2-yl)spiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one is CC(C)(O)[C@]12CCC(=O)N1C1(CCCCC1)CO2.
What is the InChIKey of (7aR)-7a-(2-hydroxypropan-2-yl)spiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one?
The InChIKey is DVXTVMJYFUWBBJ-CQSZACIVSA-N. The full InChI is InChI=1S/C14H23NO3/c1-12(2,17)14-9-6-11(16)15(14)13(10-18-14)7-4-3-5-8-13/h17H,3-10H2,1-2H3/t14-/m1/s1.
What are the key properties of (7aR)-7a-(2-hydroxypropan-2-yl)spiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one?
(7aR)-7a-(2-hydroxypropan-2-yl)spiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one has a molecular weight of 253.34 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-7a-(2-hydroxypropan-2-yl)spiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-5-one is sourced from PubChem (CID 138969545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).