(4-methoxyphenyl)methyl 2-oxooxolane-3-carboxylate

C13H14O5 — CID 141135197

IUPAC(4-methoxyphenyl)methyl 2-oxooxolane-3-carboxylate
SMILESCOc1ccc(COC(=O)C2CCOC2=O)cc1
InChIInChI=1S/C13H14O5/c1-16-10-4-2-9(3-5-10)8-18-13(15)11-6-7-17-12(11)14/h2-5,11H,6-8H2,1H3
InChIKeyGXBALBZJOWYTPM-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.30
Rot. Bonds4

About (4-methoxyphenyl)methyl 2-oxooxolane-3-carboxylate

(4-methoxyphenyl)methyl 2-oxooxolane-3-carboxylate (PubChem CID 141135197) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 2-oxooxolane-3-carboxylate
PubChem CID141135197
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name(4-methoxyphenyl)methyl 2-oxooxolane-3-carboxylate
SMILESCOc1ccc(COC(=O)C2CCOC2=O)cc1
InChIInChI=1S/C13H14O5/c1-16-10-4-2-9(3-5-10)8-18-13(15)11-6-7-17-12(11)14/h2-5,11H,6-8H2,1H3
InChIKeyGXBALBZJOWYTPM-UHFFFAOYSA-N
XLogP1.30
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl)methyl (2S)-4-oxoazetidine-2-carboxylate
CID 70319681
cis-(1R,2S)-2-[(4-methoxyphenyl)methoxycarbonyl]cyclopropane-1-carboxylic acid
CID 166500685
(4-methoxyphenyl)methoxymethanethioic S-acid
CID 139442271
methyl (3R)-2-oxooxolane-3-carboxylate
CID 86310576
benzyl 2-oxooxetane-3-carboxylate
CID 102128365
(4-methoxyphenyl)methyl (2S,3R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 146030054
(3R,4R)-3-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methoxymethyl]oxan-2-one
CID 134918174
3-hydroxy-4,4-dimethyloxolan-2-one;(4-methoxyphenyl)methyl hydrogen carbonate
CID 70168376
(4-methoxyphenyl)methyl 2-amino-2-cyclopropylacetate
CID 62695261
(4-methoxyphenyl)methyl 4-formyloxycyclohexane-1-carboxylate
CID 88671607
bis[(4-methoxyphenyl)methyl] 2,2-dihydroxypropanedioate
CID 19075817
(4-methoxyphenyl)methyl silylformate
CID 123289214

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 2-oxooxolane-3-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl 2-oxooxolane-3-carboxylate (CID 141135197) is (4-methoxyphenyl)methyl 2-oxooxolane-3-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl 2-oxooxolane-3-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl 2-oxooxolane-3-carboxylate is COc1ccc(COC(=O)C2CCOC2=O)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 2-oxooxolane-3-carboxylate?
The InChIKey is GXBALBZJOWYTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-16-10-4-2-9(3-5-10)8-18-13(15)11-6-7-17-12(11)14/h2-5,11H,6-8H2,1H3.
What are the key properties of (4-methoxyphenyl)methyl 2-oxooxolane-3-carboxylate?
(4-methoxyphenyl)methyl 2-oxooxolane-3-carboxylate has a molecular weight of 250.25 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 2-oxooxolane-3-carboxylate is sourced from PubChem (CID 141135197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).