ethyl 1-(3,4-dimethoxyphenyl)aziridine-2-carboxylate

C13H17NO4 — CID 117010011

IUPACethyl 1-(3,4-dimethoxyphenyl)aziridine-2-carboxylate
SMILESCCOC(=O)C1CN1c1ccc(OC)c(OC)c1
InChIInChI=1S/C13H17NO4/c1-4-18-13(15)10-8-14(10)9-5-6-11(16-2)12(7-9)17-3/h5-7,10H,4,8H2,1-3H3
InChIKeyKTSDCVSCFQFFES-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.46
Rot. Bonds5

About ethyl 1-(3,4-dimethoxyphenyl)aziridine-2-carboxylate

ethyl 1-(3,4-dimethoxyphenyl)aziridine-2-carboxylate (PubChem CID 117010011) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is ethyl 1-(3,4-dimethoxyphenyl)aziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3,4-dimethoxyphenyl)aziridine-2-carboxylate
PubChem CID117010011
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Nameethyl 1-(3,4-dimethoxyphenyl)aziridine-2-carboxylate
SMILESCCOC(=O)C1CN1c1ccc(OC)c(OC)c1
InChIInChI=1S/C13H17NO4/c1-4-18-13(15)10-8-14(10)9-5-6-11(16-2)12(7-9)17-3/h5-7,10H,4,8H2,1-3H3
InChIKeyKTSDCVSCFQFFES-UHFFFAOYSA-N
XLogP1.46
TPSA47.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(5-chloro-2-methoxyphenyl)aziridine-2-carboxylate
CID 117009999
ethyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 83981205
ethyl 1-(3,4-dimethoxyphenyl)-4-oxopyrrolidine-3-carboxylate
CID 23053182
ethyl 1-(3-methoxycarbonylphenyl)aziridine-2-carboxylate
CID 117010018
ethyl 1-(4-propan-2-ylphenyl)aziridine-2-carboxylate
CID 117009983
ethyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 62027038
diethyl 1-(3,4-dimethoxyphenyl)-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 71599027
ethyl 1-(3,4-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 658482
methyl (2S)-1-(4-methoxyphenyl)aziridine-2-carboxylate
CID 102355680
ethyl 1-(3-fluoro-4-methoxyphenyl)piperidine-3-carboxylate
CID 82537653
ethyl 2-[[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]acetate
CID 18572766
methyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 83981204

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3,4-dimethoxyphenyl)aziridine-2-carboxylate?
The IUPAC name of ethyl 1-(3,4-dimethoxyphenyl)aziridine-2-carboxylate (CID 117010011) is ethyl 1-(3,4-dimethoxyphenyl)aziridine-2-carboxylate.
What is the SMILES notation for ethyl 1-(3,4-dimethoxyphenyl)aziridine-2-carboxylate?
The canonical SMILES for ethyl 1-(3,4-dimethoxyphenyl)aziridine-2-carboxylate is CCOC(=O)C1CN1c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 1-(3,4-dimethoxyphenyl)aziridine-2-carboxylate?
The InChIKey is KTSDCVSCFQFFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-4-18-13(15)10-8-14(10)9-5-6-11(16-2)12(7-9)17-3/h5-7,10H,4,8H2,1-3H3.
What are the key properties of ethyl 1-(3,4-dimethoxyphenyl)aziridine-2-carboxylate?
ethyl 1-(3,4-dimethoxyphenyl)aziridine-2-carboxylate has a molecular weight of 251.28 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3,4-dimethoxyphenyl)aziridine-2-carboxylate is sourced from PubChem (CID 117010011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).