(2-oxo-1-phenylethyl) oxolane-3-carboxylate

C13H14O4 — CID 175948348

IUPAC(2-oxo-1-phenylethyl) oxolane-3-carboxylate
SMILESO=CC(OC(=O)C1CCOC1)c1ccccc1
InChIInChI=1S/C13H14O4/c14-8-12(10-4-2-1-3-5-10)17-13(15)11-6-7-16-9-11/h1-5,8,11-12H,6-7,9H2
InChIKeyJHBLFBQHSXLBPQ-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.51
Rot. Bonds4

About (2-oxo-1-phenylethyl) oxolane-3-carboxylate

(2-oxo-1-phenylethyl) oxolane-3-carboxylate (PubChem CID 175948348) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is (2-oxo-1-phenylethyl) oxolane-3-carboxylate.

Molecular Properties

Compound Name(2-oxo-1-phenylethyl) oxolane-3-carboxylate
PubChem CID175948348
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name(2-oxo-1-phenylethyl) oxolane-3-carboxylate
SMILESO=CC(OC(=O)C1CCOC1)c1ccccc1
InChIInChI=1S/C13H14O4/c14-8-12(10-4-2-1-3-5-10)17-13(15)11-6-7-16-9-11/h1-5,8,11-12H,6-7,9H2
InChIKeyJHBLFBQHSXLBPQ-UHFFFAOYSA-N
XLogP1.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-(oxolan-3-yl)-2-phenylpentan-1-one
CID 114972015
1-phenylprop-2-enyl cyclopent-3-ene-1-carboxylate
CID 68786190
ethyl (3S)-3-(oxolane-3-carbonylamino)-3-phenylpropanoate
CID 58782549
(3R)-N-[(R)-phenyl(pyridin-4-yl)methyl]oxolane-3-carboxamide
CID 95271888
benzhydryl cyclobutanecarboxylate
CID 134016551
[(1S)-1-(3-methoxyphenyl)ethyl] (3R)-oxane-3-carboxylate
CID 97088891
benzhydryl cyclohexanecarboxylate
CID 11254888
N-[(3S)-oxolan-3-yl]-2,2-diphenylacetamide
CID 96601820
N-(3,3-diphenylpropyl)-2-[(3R)-oxolan-3-yl]acetamide
CID 126442635
1-(oxan-3-yl)-2-phenylbutan-1-one
CID 107138534
2-(oxolane-3-carbonyl)-3-phenylprop-2-enenitrile
CID 122525969
oxolan-3-ylmethyl (2R)-2-amino-2-phenylacetate
CID 54977387

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1-phenylethyl) oxolane-3-carboxylate?
The IUPAC name of (2-oxo-1-phenylethyl) oxolane-3-carboxylate (CID 175948348) is (2-oxo-1-phenylethyl) oxolane-3-carboxylate.
What is the SMILES notation for (2-oxo-1-phenylethyl) oxolane-3-carboxylate?
The canonical SMILES for (2-oxo-1-phenylethyl) oxolane-3-carboxylate is O=CC(OC(=O)C1CCOC1)c1ccccc1.
What is the InChIKey of (2-oxo-1-phenylethyl) oxolane-3-carboxylate?
The InChIKey is JHBLFBQHSXLBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c14-8-12(10-4-2-1-3-5-10)17-13(15)11-6-7-16-9-11/h1-5,8,11-12H,6-7,9H2.
What are the key properties of (2-oxo-1-phenylethyl) oxolane-3-carboxylate?
(2-oxo-1-phenylethyl) oxolane-3-carboxylate has a molecular weight of 234.25 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1-phenylethyl) oxolane-3-carboxylate is sourced from PubChem (CID 175948348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).