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

C14H13NO5 — CID 14894100

IUPAC[3-(4-methylphenyl)-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-6-yl] acetate
SMILESCC(=O)OC1OC(=O)C2C(c3ccc(C)cc3)=NOC12
InChIInChI=1S/C14H13NO5/c1-7-3-5-9(6-4-7)11-10-12(20-15-11)14(18-8(2)16)19-13(10)17/h3-6,10,12,14H,1-2H3
InChIKeyVNMVJMVLFZTGGR-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.16
Rot. Bonds2

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

[3-(4-methylphenyl)-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-6-yl] acetate (PubChem CID 14894100) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is [3-(4-methylphenyl)-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-6-yl] acetate.

Molecular Properties

Compound Name[3-(4-methylphenyl)-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-6-yl] acetate
PubChem CID14894100
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Name[3-(4-methylphenyl)-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-6-yl] acetate
SMILESCC(=O)OC1OC(=O)C2C(c3ccc(C)cc3)=NOC12
InChIInChI=1S/C14H13NO5/c1-7-3-5-9(6-4-7)11-10-12(20-15-11)14(18-8(2)16)19-13(10)17/h3-6,10,12,14H,1-2H3
InChIKeyVNMVJMVLFZTGGR-UHFFFAOYSA-N
XLogP1.16
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-Phenyl-4-oxo-6-acetoxy-3a,4,6,6a-tetrahydrofuro[3,4-d]-isoxazole
CID 14894096
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
ethyl (3aR,4R,7aS)-4-ethoxy-7-phenyl-4,7a-dihydro-3aH-[1,2]oxazolo[5,4-d]oxazine-3-carboxylate
CID 134971188
dimethyl (4S,5S)-3-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]-4,5-dihydro-1,2-oxazole-4,5-dicarboxylate
CID 155935830
(3aR,6R,6aS)-6-ethoxy-3-(4-fluorophenyl)-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one
CID 92282404
(3aR,6S,6aR)-6-ethoxy-3-(4-fluorophenyl)-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one
CID 92340118
(3aR,6R,6aR)-6-ethoxy-3-(4-fluorophenyl)-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-4-one
CID 92340119

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-6-yl] acetate?
The IUPAC name of [3-(4-methylphenyl)-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-6-yl] acetate (CID 14894100) is [3-(4-methylphenyl)-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-6-yl] acetate.
What is the SMILES notation for [3-(4-methylphenyl)-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-6-yl] acetate?
The canonical SMILES for [3-(4-methylphenyl)-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-6-yl] acetate is CC(=O)OC1OC(=O)C2C(c3ccc(C)cc3)=NOC12.
What is the InChIKey of [3-(4-methylphenyl)-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-6-yl] acetate?
The InChIKey is VNMVJMVLFZTGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5/c1-7-3-5-9(6-4-7)11-10-12(20-15-11)14(18-8(2)16)19-13(10)17/h3-6,10,12,14H,1-2H3.
What are the key properties of [3-(4-methylphenyl)-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-6-yl] acetate?
[3-(4-methylphenyl)-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-6-yl] acetate has a molecular weight of 275.26 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,2]oxazol-6-yl] acetate is sourced from PubChem (CID 14894100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).