ethyl 3-benzyloxirane-2-carboxylate

C12H14O3 — CID 526766

IUPACethyl 3-benzyloxirane-2-carboxylate
SMILESCCOC(=O)C1OC1Cc1ccccc1
InChIInChI=1S/C12H14O3/c1-2-14-12(13)11-10(15-11)8-9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3
InChIKeyVBLCHSPDSRPGCQ-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.56
Rot. Bonds4

About ethyl 3-benzyloxirane-2-carboxylate

ethyl 3-benzyloxirane-2-carboxylate (PubChem CID 526766) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is ethyl 3-benzyloxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyloxirane-2-carboxylate
PubChem CID526766
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Nameethyl 3-benzyloxirane-2-carboxylate
SMILESCCOC(=O)C1OC1Cc1ccccc1
InChIInChI=1S/C12H14O3/c1-2-14-12(13)11-10(15-11)8-9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3
InChIKeyVBLCHSPDSRPGCQ-UHFFFAOYSA-N
XLogP1.56
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze ethyl 3-benzyloxirane-2-carboxylate 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

ethyl (2R,3R)-3-(2-phenylethyl)oxirane-2-carboxylate
CID 138975697
N,N,3-tribenzyloxirane-2-carboxamide
CID 134872311
ethyl 3-(4-phenylmethoxyphenyl)oxirane-2-carboxylate
CID 11277925
ethyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate
CID 101190236
diethyl 2-phenyl-1,3,2-dioxaborolane-4,5-dicarboxylate
CID 134849407
ethyl 3-(phenylcarbamoyl)oxirane-2-carboxylate
CID 13150800
ethyl (2R,3S)-3-[(S)-hydroxy(phenyl)methyl]oxirane-2-carboxylate
CID 101423179
ethyl (2S,3R)-3-[(R)-hydroxy(phenyl)methyl]oxirane-2-carboxylate
CID 11481451
diethyl (4R,5R)-2-(2-phenylethenyl)-1,3-dioxolane-4,5-dicarboxylate
CID 54092539
ethyl (2R,3S,5R)-3-hydroxy-5-phenyloxolane-2-carboxylate
CID 10513963
diethyl (2S,3S)-oxirane-2,3-dicarboxylate
CID 7021072
ethyl (3S,4S)-4-benzyl-5-oxooxolane-3-carboxylate
CID 102287301

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyloxirane-2-carboxylate?
The IUPAC name of ethyl 3-benzyloxirane-2-carboxylate (CID 526766) is ethyl 3-benzyloxirane-2-carboxylate.
What is the SMILES notation for ethyl 3-benzyloxirane-2-carboxylate?
The canonical SMILES for ethyl 3-benzyloxirane-2-carboxylate is CCOC(=O)C1OC1Cc1ccccc1.
What is the InChIKey of ethyl 3-benzyloxirane-2-carboxylate?
The InChIKey is VBLCHSPDSRPGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-2-14-12(13)11-10(15-11)8-9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3.
What are the key properties of ethyl 3-benzyloxirane-2-carboxylate?
ethyl 3-benzyloxirane-2-carboxylate has a molecular weight of 206.24 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyloxirane-2-carboxylate is sourced from PubChem (CID 526766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).