benzyl 1-(oxiran-2-yl)cyclohexane-1-carboxylate

C16H20O3 — CID 10706467

IUPACbenzyl 1-(oxiran-2-yl)cyclohexane-1-carboxylate
SMILESO=C(OCc1ccccc1)C1(C2CO2)CCCCC1
InChIInChI=1S/C16H20O3/c17-15(19-11-13-7-3-1-4-8-13)16(14-12-18-14)9-5-2-6-10-16/h1,3-4,7-8,14H,2,5-6,9-12H2
InChIKeyOVFVSCFCXFMLCF-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.08
Rot. Bonds4

About benzyl 1-(oxiran-2-yl)cyclohexane-1-carboxylate

benzyl 1-(oxiran-2-yl)cyclohexane-1-carboxylate (PubChem CID 10706467) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is benzyl 1-(oxiran-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(oxiran-2-yl)cyclohexane-1-carboxylate
PubChem CID10706467
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Namebenzyl 1-(oxiran-2-yl)cyclohexane-1-carboxylate
SMILESO=C(OCc1ccccc1)C1(C2CO2)CCCCC1
InChIInChI=1S/C16H20O3/c17-15(19-11-13-7-3-1-4-8-13)16(14-12-18-14)9-5-2-6-10-16/h1,3-4,7-8,14H,2,5-6,9-12H2
InChIKeyOVFVSCFCXFMLCF-UHFFFAOYSA-N
XLogP3.08
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.08
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

1-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 69040282
CID 100946372
CID 100946372
benzyl 1-formylcyclohexane-1-carboxylate
CID 18623884
benzyl 2-hydroxy-1-methylcyclohexane-1-carboxylate
CID 131741828
benzyl 4-hydroxy-4-[(2R)-oxiran-2-yl]piperidine-1-carboxylate
CID 59305246
benzyl (1R)-1-acetyl-2-methylidenecycloheptane-1-carboxylate
CID 134848518
benzyl N-(1-oxaspiro[2.5]octan-6-yl)carbamate
CID 15932630
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
2-[(1-phenylmethoxycarbonylcyclopentyl)amino]acetic acid
CID 70338287
1-amino-2-phenylmethoxycarbonylcyclodecane-1-carboxylic acid
CID 170988150
benzyl 1-[2-(dimethylamino)-2-oxoethyl]cyclohexane-1-carboxylate
CID 146950043
[4-[(1-hydroxycyclohexanecarbonyl)oxymethyl]phenyl]methyl 1-hydroxycyclohexane-1-carboxylate
CID 46574800

Frequently Asked Questions

What is the IUPAC name of benzyl 1-(oxiran-2-yl)cyclohexane-1-carboxylate?
The IUPAC name of benzyl 1-(oxiran-2-yl)cyclohexane-1-carboxylate (CID 10706467) is benzyl 1-(oxiran-2-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for benzyl 1-(oxiran-2-yl)cyclohexane-1-carboxylate?
The canonical SMILES for benzyl 1-(oxiran-2-yl)cyclohexane-1-carboxylate is O=C(OCc1ccccc1)C1(C2CO2)CCCCC1.
What is the InChIKey of benzyl 1-(oxiran-2-yl)cyclohexane-1-carboxylate?
The InChIKey is OVFVSCFCXFMLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c17-15(19-11-13-7-3-1-4-8-13)16(14-12-18-14)9-5-2-6-10-16/h1,3-4,7-8,14H,2,5-6,9-12H2.
What are the key properties of benzyl 1-(oxiran-2-yl)cyclohexane-1-carboxylate?
benzyl 1-(oxiran-2-yl)cyclohexane-1-carboxylate has a molecular weight of 260.33 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(oxiran-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 10706467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).