benzyl oxirane-2-carboxylate

C10H10O3 — CID 11805297

IUPACbenzyl oxirane-2-carboxylate
SMILESO=C(OCc1ccccc1)C1CO1
InChIInChI=1S/C10H10O3/c11-10(9-7-12-9)13-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeyLLZMVRSUOWXPTP-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.13
Rot. Bonds3

About benzyl oxirane-2-carboxylate

benzyl oxirane-2-carboxylate (PubChem CID 11805297) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is benzyl oxirane-2-carboxylate.

Molecular Properties

Compound Namebenzyl oxirane-2-carboxylate
PubChem CID11805297
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Namebenzyl oxirane-2-carboxylate
SMILESO=C(OCc1ccccc1)C1CO1
InChIInChI=1S/C10H10O3/c11-10(9-7-12-9)13-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeyLLZMVRSUOWXPTP-UHFFFAOYSA-N
XLogP1.13
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-phenylglycidate
CID 8469
Ethyl 3-methyl-3-phenylglycidate
CID 6501
1-Phenylethyl propionate
CID 8432
Benzyl propionate
CID 31219
1-Phenylethyl Acetate
CID 62341
Benzyl acetoacetate
CID 142266
1-Phenylethyl 2-methylpropanoate
CID 569214
alpha-Methylbenzyl butyrate
CID 570574
1-Phenylpropyl butyrate
CID 61447
Ethyl 3-methyl-3-(p-tolyl)glycidate
CID 5362581
Benzyl lactate
CID 98054
METHYL beta-PHENYLGLYCIDATE
CID 86834

Frequently Asked Questions

What is the IUPAC name of benzyl oxirane-2-carboxylate?
The IUPAC name of benzyl oxirane-2-carboxylate (CID 11805297) is benzyl oxirane-2-carboxylate.
What is the SMILES notation for benzyl oxirane-2-carboxylate?
The canonical SMILES for benzyl oxirane-2-carboxylate is O=C(OCc1ccccc1)C1CO1.
What is the InChIKey of benzyl oxirane-2-carboxylate?
The InChIKey is LLZMVRSUOWXPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3/c11-10(9-7-12-9)13-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2.
What are the key properties of benzyl oxirane-2-carboxylate?
benzyl oxirane-2-carboxylate has a molecular weight of 178.19 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl oxirane-2-carboxylate is sourced from PubChem (CID 11805297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).