2-(5-oxospiro[6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-7a-yl)ethyl acetate

C15H23NO4 — CID 91932546

IUPAC2-(5-oxospiro[6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-7a-yl)ethyl acetate
SMILESCC(=O)OCCC12CCC(=O)N1C1(CCCCC1)OC2
InChIInChI=1S/C15H23NO4/c1-12(17)19-10-9-14-8-5-13(18)16(14)15(20-11-14)6-3-2-4-7-15/h2-11H2,1H3
InChIKeyTXPMUNMNJUQIQA-UHFFFAOYSA-N
MW281.35 g/mol
LogP1.99
Rot. Bonds3

About 2-(5-oxospiro[6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-7a-yl)ethyl acetate

2-(5-oxospiro[6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-7a-yl)ethyl acetate (PubChem CID 91932546) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 2-(5-oxospiro[6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-7a-yl)ethyl acetate.

Molecular Properties

Compound Name2-(5-oxospiro[6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-7a-yl)ethyl acetate
PubChem CID91932546
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name2-(5-oxospiro[6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-7a-yl)ethyl acetate
SMILESCC(=O)OCCC12CCC(=O)N1C1(CCCCC1)OC2
InChIInChI=1S/C15H23NO4/c1-12(17)19-10-9-14-8-5-13(18)16(14)15(20-11-14)6-3-2-4-7-15/h2-11H2,1H3
InChIKeyTXPMUNMNJUQIQA-UHFFFAOYSA-N
XLogP1.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
(7S,7a'S)-7',7a'-Dimethyldihydro-1'H-spiro[cyclohexane-1,3'-pyrrolo[1,2-c]oxazol]-5'(6'H)-one
CID 91932523
Methyl 5'-oxotetrahydro-1'H-spiro[cyclohexane-1,3'-pyrrolo[1,2-c]oxazole]-7a'-carboxylate
CID 91932530
(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
7a'-(2-(tert-Butyldimethylsilyloxy)ethyl)dihydro-1'H-spiro[cyclohexane-1,3'-pyrrolo[1,2-c]oxazol]-5'(6'H)-one
CID 91932538
methyl 3-[(7aR)-5-oxospiro[6,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazole-3,1'-cyclohexane]-7a-yl]propanoate
CID 138969859

Frequently Asked Questions

What is the IUPAC name of 2-(5-oxospiro[6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-7a-yl)ethyl acetate?
The IUPAC name of 2-(5-oxospiro[6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-7a-yl)ethyl acetate (CID 91932546) is 2-(5-oxospiro[6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-7a-yl)ethyl acetate.
What is the SMILES notation for 2-(5-oxospiro[6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-7a-yl)ethyl acetate?
The canonical SMILES for 2-(5-oxospiro[6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-7a-yl)ethyl acetate is CC(=O)OCCC12CCC(=O)N1C1(CCCCC1)OC2.
What is the InChIKey of 2-(5-oxospiro[6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-7a-yl)ethyl acetate?
The InChIKey is TXPMUNMNJUQIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-12(17)19-10-9-14-8-5-13(18)16(14)15(20-11-14)6-3-2-4-7-15/h2-11H2,1H3.
What are the key properties of 2-(5-oxospiro[6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-7a-yl)ethyl acetate?
2-(5-oxospiro[6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-7a-yl)ethyl acetate has a molecular weight of 281.35 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-oxospiro[6,7-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-3,1'-cyclohexane]-7a-yl)ethyl acetate is sourced from PubChem (CID 91932546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).