tert-butyl 3-(4-chlorophenyl)oxirane-2-carboxylate

C13H15ClO3 — CID 588130

IUPACtert-butyl 3-(4-chlorophenyl)oxirane-2-carboxylate
SMILESCC(C)(C)OC(=O)C1OC1c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClO3/c1-13(2,3)17-12(15)11-10(16-11)8-4-6-9(14)7-5-8/h4-7,10-11H,1-3H3
InChIKeyYSQUJVZXRJWWRR-UHFFFAOYSA-N
MW254.71 g/mol
LogP3.12
Rot. Bonds2

About tert-butyl 3-(4-chlorophenyl)oxirane-2-carboxylate

tert-butyl 3-(4-chlorophenyl)oxirane-2-carboxylate (PubChem CID 588130) has the molecular formula C13H15ClO3 and a molecular weight of 254.71 g/mol. Its IUPAC name is tert-butyl 3-(4-chlorophenyl)oxirane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-chlorophenyl)oxirane-2-carboxylate
PubChem CID588130
Molecular FormulaC13H15ClO3
Molecular Weight254.71 g/mol
Exact Mass254.07
IUPAC Nametert-butyl 3-(4-chlorophenyl)oxirane-2-carboxylate
SMILESCC(C)(C)OC(=O)C1OC1c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClO3/c1-13(2,3)17-12(15)11-10(16-11)8-4-6-9(14)7-5-8/h4-7,10-11H,1-3H3
InChIKeyYSQUJVZXRJWWRR-UHFFFAOYSA-N
XLogP3.12
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.71
LogP ≤ 53.12
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
(4-Chloro-phenyl)-prop-2-ynyloxy-acetic acid
CID 23075515
Ethyl 3-methyl-3-(p-tolyl)glycidate
CID 5362581
METHYL beta-PHENYLGLYCIDATE
CID 86834
Ethyl 2-(5-(4-chlorophenyl)pentyl)oxiran-2-carboxylate
CID 54217
B 807-27
CID 23676477
Methyl 3-methyl-3-phenyloxirane-2-carboxylate
CID 228011
methyl (2S,3S)-3-phenyloxirane-2-carboxylate
CID 146578
Glycidic acid, 2-(3-(p-chlorophenyl)propyl)-, ethyl ester
CID 54214
Glycidic acid, 2-(7-(p-chlorophenyl)heptyl)-, ethyl ester
CID 54224
5-(4-Chlorophenyl)tetrahydrofuran-2(3H)-one
CID 86723

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-chlorophenyl)oxirane-2-carboxylate?
The IUPAC name of tert-butyl 3-(4-chlorophenyl)oxirane-2-carboxylate (CID 588130) is tert-butyl 3-(4-chlorophenyl)oxirane-2-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-chlorophenyl)oxirane-2-carboxylate?
The canonical SMILES for tert-butyl 3-(4-chlorophenyl)oxirane-2-carboxylate is CC(C)(C)OC(=O)C1OC1c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 3-(4-chlorophenyl)oxirane-2-carboxylate?
The InChIKey is YSQUJVZXRJWWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO3/c1-13(2,3)17-12(15)11-10(16-11)8-4-6-9(14)7-5-8/h4-7,10-11H,1-3H3.
What are the key properties of tert-butyl 3-(4-chlorophenyl)oxirane-2-carboxylate?
tert-butyl 3-(4-chlorophenyl)oxirane-2-carboxylate has a molecular weight of 254.71 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-chlorophenyl)oxirane-2-carboxylate is sourced from PubChem (CID 588130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).