(4-oxo-3-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-6-yl) acetate

C13H11NO5 — CID 14894096

IUPAC(4-oxo-3-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-6-yl) acetate
SMILESCC(=O)OC1OC(=O)C2C(c3ccccc3)=NOC12
InChIInChI=1S/C13H11NO5/c1-7(15)17-13-11-9(12(16)18-13)10(14-19-11)8-5-3-2-4-6-8/h2-6,9,11,13H,1H3
InChIKeyFFMGYEVZSRMKKM-UHFFFAOYSA-N
MW261.23 g/mol
LogP0.85
Rot. Bonds2

About (4-oxo-3-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-6-yl) acetate

(4-oxo-3-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-6-yl) acetate (PubChem CID 14894096) has the molecular formula C13H11NO5 and a molecular weight of 261.23 g/mol. Its IUPAC name is (4-oxo-3-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-6-yl) acetate.

Molecular Properties

Compound Name(4-oxo-3-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-6-yl) acetate
PubChem CID14894096
Molecular FormulaC13H11NO5
Molecular Weight261.23 g/mol
Exact Mass261.06
IUPAC Name(4-oxo-3-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-6-yl) acetate
SMILESCC(=O)OC1OC(=O)C2C(c3ccccc3)=NOC12
InChIInChI=1S/C13H11NO5/c1-7(15)17-13-11-9(12(16)18-13)10(14-19-11)8-5-3-2-4-6-8/h2-6,9,11,13H,1H3
InChIKeyFFMGYEVZSRMKKM-UHFFFAOYSA-N
XLogP0.85
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3aR,6S,6aS)-6-ethoxy-3-(4-fluorophenyl)-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one
CID 11969891
Ethyl 5-methyl-3-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 14921232
6-Ethoxy-3-(4-fluorophenyl)-6,6a-dihydrofuro[3,4-d]isoxazol-4(3aH)-one
CID 494866
4,5-Isoxazoledicarboxylic acid, 4,5-dihydro-3-phenyl-, dimethyl ester, cis-
CID 140266
3-(2-Chlorophenyl)-4-oxo-6-acetoxy-3a,4,6,6a-tetrahydrofuro[3,4-d]-isoxazole
CID 14894097
3-(3-Bromophenyl)-4-oxo-6-acetoxy-3a,4,6,6a-tetrahydrofuro[3,4-d]-isoxazole
CID 14894098
3-(4-Methylphenyl)-4-oxo-6-acetoxy-3a,4,6,6a-tetrahydrofuro[3,4-d]-isoxazole
CID 14894100
ethyl (3aR,4R,7aS)-4-ethoxy-7-phenyl-4,7a-dihydro-3aH-[1,2]oxazolo[5,4-d]oxazine-3-carboxylate
CID 134971188
(3aR,4R,7aS)-4-ethoxy-7-phenyl-4,7a-dihydro-3aH-[1,2]oxazolo[5,4-d]oxazine-3-carboxylic acid
CID 134971189
dimethyl (4S,5S)-3-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate
CID 155935830
ethyl 2-(5-oxo-3-phenyl-4H-1,2-oxazol-4-yl)acetate
CID 176438815
(3aR,6R,6aS)-6-ethoxy-3-(4-fluorophenyl)-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one
CID 92282404

Frequently Asked Questions

What is the IUPAC name of (4-oxo-3-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-6-yl) acetate?
The IUPAC name of (4-oxo-3-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-6-yl) acetate (CID 14894096) is (4-oxo-3-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-6-yl) acetate.
What is the SMILES notation for (4-oxo-3-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-6-yl) acetate?
The canonical SMILES for (4-oxo-3-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-6-yl) acetate is CC(=O)OC1OC(=O)C2C(c3ccccc3)=NOC12.
What is the InChIKey of (4-oxo-3-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-6-yl) acetate?
The InChIKey is FFMGYEVZSRMKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5/c1-7(15)17-13-11-9(12(16)18-13)10(14-19-11)8-5-3-2-4-6-8/h2-6,9,11,13H,1H3.
What are the key properties of (4-oxo-3-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-6-yl) acetate?
(4-oxo-3-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-6-yl) acetate has a molecular weight of 261.23 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3-phenyl-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-6-yl) acetate is sourced from PubChem (CID 14894096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).