ethyl 3-(4-chlorophenyl)-2-pentan-3-yloxirane-2-carboxylate

C16H21ClO3 — CID 88729785

IUPACethyl 3-(4-chlorophenyl)-2-pentan-3-yloxirane-2-carboxylate
SMILESCCOC(=O)C1(C(CC)CC)OC1c1ccc(Cl)cc1
InChIInChI=1S/C16H21ClO3/c1-4-12(5-2)16(15(18)19-6-3)14(20-16)11-7-9-13(17)10-8-11/h7-10,12,14H,4-6H2,1-3H3
InChIKeyTUVZOCOMXXMRSH-UHFFFAOYSA-N
MW296.79 g/mol
LogP4.15
Rot. Bonds6

About ethyl 3-(4-chlorophenyl)-2-pentan-3-yloxirane-2-carboxylate

ethyl 3-(4-chlorophenyl)-2-pentan-3-yloxirane-2-carboxylate (PubChem CID 88729785) has the molecular formula C16H21ClO3 and a molecular weight of 296.79 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-2-pentan-3-yloxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-2-pentan-3-yloxirane-2-carboxylate
PubChem CID88729785
Molecular FormulaC16H21ClO3
Molecular Weight296.79 g/mol
Exact Mass296.12
IUPAC Nameethyl 3-(4-chlorophenyl)-2-pentan-3-yloxirane-2-carboxylate
SMILESCCOC(=O)C1(C(CC)CC)OC1c1ccc(Cl)cc1
InChIInChI=1S/C16H21ClO3/c1-4-12(5-2)16(15(18)19-6-3)14(20-16)11-7-9-13(17)10-8-11/h7-10,12,14H,4-6H2,1-3H3
InChIKeyTUVZOCOMXXMRSH-UHFFFAOYSA-N
XLogP4.15
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.79
LogP ≤ 54.15
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

diethyl (4R)-4-(4-chlorophenyl)oxetane-2,2-dicarboxylate
CID 135025934
diethyl (2R)-2-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 6933747
diethyl (4S,5S)-4-(4-chlorobenzoyl)-5-(4-chlorophenyl)-2,2-dimethyloxolane-3,3-dicarboxylate
CID 122213329
ethyl (2S,3S)-2-[(1R)-2-[benzyl(methyl)amino]-1-phenylethyl]-3-phenyloxirane-2-carboxylate
CID 102325146
cis-diethyl (2S,3R)-2-(4-chlorophenyl)-3-formylcyclopropane-1,1-dicarboxylate
CID 102086771
trans-diethyl (2R,3S)-2-benzoyl-3-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 101491951
diethyl (2R,5S)-2-(4-chlorophenyl)-3-methylsulfonyl-5-phenyl-1,3-oxazolidine-4,4-dicarboxylate
CID 132522763
diethyl (3S,5S)-3-(4-chlorophenyl)-5-methylpyrrolidine-2,2-dicarboxylate
CID 132596186
ethyl 2-carbamoyl-3-(4-methylphenyl)oxirane-2-carboxylate
CID 117059885
ethyl 4-(4-chlorophenyl)-1,3,5-trimethyl-2-sulfanylidene-4H-pyrimidine-6-carboxylate
CID 17464793
diethyl (2R,5S)-2-(4-chlorophenyl)-5-methyl-5-(2-phenylethynyl)oxolane-3,3-dicarboxylate
CID 102201551
ethyl (2S,3R)-3-(4-methoxyphenyl)-2-methyloxirane-2-carboxylate
CID 11264847

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-2-pentan-3-yloxirane-2-carboxylate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-2-pentan-3-yloxirane-2-carboxylate (CID 88729785) is ethyl 3-(4-chlorophenyl)-2-pentan-3-yloxirane-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-2-pentan-3-yloxirane-2-carboxylate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-2-pentan-3-yloxirane-2-carboxylate is CCOC(=O)C1(C(CC)CC)OC1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-2-pentan-3-yloxirane-2-carboxylate?
The InChIKey is TUVZOCOMXXMRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClO3/c1-4-12(5-2)16(15(18)19-6-3)14(20-16)11-7-9-13(17)10-8-11/h7-10,12,14H,4-6H2,1-3H3.
What are the key properties of ethyl 3-(4-chlorophenyl)-2-pentan-3-yloxirane-2-carboxylate?
ethyl 3-(4-chlorophenyl)-2-pentan-3-yloxirane-2-carboxylate has a molecular weight of 296.79 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-2-pentan-3-yloxirane-2-carboxylate is sourced from PubChem (CID 88729785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).