methyl 3-(3-chlorophenyl)-2,3-dimethyloxirane-2-carboxylate

C12H13ClO3 — CID 66437174

IUPACmethyl 3-(3-chlorophenyl)-2,3-dimethyloxirane-2-carboxylate
SMILESCOC(=O)C1(C)OC1(C)c1cccc(Cl)c1
InChIInChI=1S/C12H13ClO3/c1-11(8-5-4-6-9(13)7-8)12(2,16-11)10(14)15-3/h4-7H,1-3H3
InChIKeyJDGYUFHKSLPQQX-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.52
Rot. Bonds2

About methyl 3-(3-chlorophenyl)-2,3-dimethyloxirane-2-carboxylate

methyl 3-(3-chlorophenyl)-2,3-dimethyloxirane-2-carboxylate (PubChem CID 66437174) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is methyl 3-(3-chlorophenyl)-2,3-dimethyloxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-chlorophenyl)-2,3-dimethyloxirane-2-carboxylate
PubChem CID66437174
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Namemethyl 3-(3-chlorophenyl)-2,3-dimethyloxirane-2-carboxylate
SMILESCOC(=O)C1(C)OC1(C)c1cccc(Cl)c1
InChIInChI=1S/C12H13ClO3/c1-11(8-5-4-6-9(13)7-8)12(2,16-11)10(14)15-3/h4-7H,1-3H3
InChIKeyJDGYUFHKSLPQQX-UHFFFAOYSA-N
XLogP2.52
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.52
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

methyl 3-(2,4-dichlorophenyl)-2,3-dimethyloxirane-2-carboxylate
CID 66436974
methyl 3-(4-ethylphenyl)-2,3-dimethyloxirane-2-carboxylate
CID 66436303
methyl 2-chloro-3-(3-fluorophenyl)-3-methyloxirane-2-carboxylate
CID 103354878
(2S,3S)-2,3-dimethyl-3-phenyloxirane-2-carboxylic acid
CID 163625725
methyl 2-[[1-(3-chlorophenyl)cyclopropyl]amino]acetate
CID 75443074
methyl 3-(methoxymethyl)-2-methyl-3-phenyloxirane-2-carboxylate
CID 103466339
methyl 3-(3-bromo-4-fluorophenyl)-2-chloro-3-methyloxirane-2-carboxylate
CID 103354937
methyl 3-[(3-chlorobenzoyl)amino]-1,3-dimethylcyclobutane-1-carboxylate
CID 146204018
dimethyl (2E)-2-[(3-chlorophenyl)methylidene]cyclopropane-1,1-dicarboxylate
CID 45379570
methyl 1-(3-chlorophenyl)sulfanylcyclobutane-1-carboxylate
CID 117035077
methyl 2-ethyl-3-methyl-3-phenyloxirane-2-carboxylate
CID 14984831
bis[1-(3-chlorophenyl)cyclopropyl]methanone
CID 141485401

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-chlorophenyl)-2,3-dimethyloxirane-2-carboxylate?
The IUPAC name of methyl 3-(3-chlorophenyl)-2,3-dimethyloxirane-2-carboxylate (CID 66437174) is methyl 3-(3-chlorophenyl)-2,3-dimethyloxirane-2-carboxylate.
What is the SMILES notation for methyl 3-(3-chlorophenyl)-2,3-dimethyloxirane-2-carboxylate?
The canonical SMILES for methyl 3-(3-chlorophenyl)-2,3-dimethyloxirane-2-carboxylate is COC(=O)C1(C)OC1(C)c1cccc(Cl)c1.
What is the InChIKey of methyl 3-(3-chlorophenyl)-2,3-dimethyloxirane-2-carboxylate?
The InChIKey is JDGYUFHKSLPQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-11(8-5-4-6-9(13)7-8)12(2,16-11)10(14)15-3/h4-7H,1-3H3.
What are the key properties of methyl 3-(3-chlorophenyl)-2,3-dimethyloxirane-2-carboxylate?
methyl 3-(3-chlorophenyl)-2,3-dimethyloxirane-2-carboxylate has a molecular weight of 240.69 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-chlorophenyl)-2,3-dimethyloxirane-2-carboxylate is sourced from PubChem (CID 66437174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).