ethyl 1-(3-methoxycarbonylphenyl)aziridine-2-carboxylate

C13H15NO4 — CID 117010018

IUPACethyl 1-(3-methoxycarbonylphenyl)aziridine-2-carboxylate
SMILESCCOC(=O)C1CN1c1cccc(C(=O)OC)c1
InChIInChI=1S/C13H15NO4/c1-3-18-13(16)11-8-14(11)10-6-4-5-9(7-10)12(15)17-2/h4-7,11H,3,8H2,1-2H3
InChIKeyLSVBQEZJRSHEGC-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.22
Rot. Bonds4

About ethyl 1-(3-methoxycarbonylphenyl)aziridine-2-carboxylate

ethyl 1-(3-methoxycarbonylphenyl)aziridine-2-carboxylate (PubChem CID 117010018) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is ethyl 1-(3-methoxycarbonylphenyl)aziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-methoxycarbonylphenyl)aziridine-2-carboxylate
PubChem CID117010018
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Nameethyl 1-(3-methoxycarbonylphenyl)aziridine-2-carboxylate
SMILESCCOC(=O)C1CN1c1cccc(C(=O)OC)c1
InChIInChI=1S/C13H15NO4/c1-3-18-13(16)11-8-14(11)10-6-4-5-9(7-10)12(15)17-2/h4-7,11H,3,8H2,1-2H3
InChIKeyLSVBQEZJRSHEGC-UHFFFAOYSA-N
XLogP1.22
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(3,4-dimethoxyphenyl)aziridine-2-carboxylate
CID 117010011
ethyl 1-(4-propan-2-ylphenyl)aziridine-2-carboxylate
CID 117009983
methyl 3-(2,3-diaminomorpholin-4-yl)benzoate
CID 174774066
4-(3-methoxycarbonylphenyl)morpholine-3-carboxylic acid
CID 117009158
methyl 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 83725126
ethyl 3-[(5S)-5-(aminomethyl)-1,3-oxazolidin-3-yl]benzoate
CID 155449703
ethyl (3S)-1-(3-methoxycarbonylphenyl)sulfonylpiperidine-3-carboxylate
CID 31701192
methyl 3-(3,6-dihydro-2H-pyridin-1-yl)benzoate
CID 91586710
ethyl 1-benzoylaziridine-2-carboxylate
CID 121014721
methyl 3-[5-(aminomethyl)-2-oxo-1,3-oxazinan-3-yl]benzoate
CID 117002275
methyl 3-[2-(cyanomethyl)piperidin-1-yl]benzoate
CID 117028234
diethyl benzene-1,3-dicarboxylate
CID 12491

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-methoxycarbonylphenyl)aziridine-2-carboxylate?
The IUPAC name of ethyl 1-(3-methoxycarbonylphenyl)aziridine-2-carboxylate (CID 117010018) is ethyl 1-(3-methoxycarbonylphenyl)aziridine-2-carboxylate.
What is the SMILES notation for ethyl 1-(3-methoxycarbonylphenyl)aziridine-2-carboxylate?
The canonical SMILES for ethyl 1-(3-methoxycarbonylphenyl)aziridine-2-carboxylate is CCOC(=O)C1CN1c1cccc(C(=O)OC)c1.
What is the InChIKey of ethyl 1-(3-methoxycarbonylphenyl)aziridine-2-carboxylate?
The InChIKey is LSVBQEZJRSHEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-3-18-13(16)11-8-14(11)10-6-4-5-9(7-10)12(15)17-2/h4-7,11H,3,8H2,1-2H3.
What are the key properties of ethyl 1-(3-methoxycarbonylphenyl)aziridine-2-carboxylate?
ethyl 1-(3-methoxycarbonylphenyl)aziridine-2-carboxylate has a molecular weight of 249.27 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-methoxycarbonylphenyl)aziridine-2-carboxylate is sourced from PubChem (CID 117010018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).