methyl 1-(2-ethoxyphenyl)aziridine-2-carboxylate

C12H15NO3 — CID 117009920

IUPACmethyl 1-(2-ethoxyphenyl)aziridine-2-carboxylate
SMILESCCOc1ccccc1N1CC1C(=O)OC
InChIInChI=1S/C12H15NO3/c1-3-16-11-7-5-4-6-9(11)13-8-10(13)12(14)15-2/h4-7,10H,3,8H2,1-2H3
InChIKeyLYDGVMCICIGDKI-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.45
Rot. Bonds4

About methyl 1-(2-ethoxyphenyl)aziridine-2-carboxylate

methyl 1-(2-ethoxyphenyl)aziridine-2-carboxylate (PubChem CID 117009920) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is methyl 1-(2-ethoxyphenyl)aziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-ethoxyphenyl)aziridine-2-carboxylate
PubChem CID117009920
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Namemethyl 1-(2-ethoxyphenyl)aziridine-2-carboxylate
SMILESCCOc1ccccc1N1CC1C(=O)OC
InChIInChI=1S/C12H15NO3/c1-3-16-11-7-5-4-6-9(11)13-8-10(13)12(14)15-2/h4-7,10H,3,8H2,1-2H3
InChIKeyLYDGVMCICIGDKI-UHFFFAOYSA-N
XLogP1.45
TPSA38.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[2-(trifluoromethyl)phenyl]aziridine-2-carboxylate
CID 117009928
methyl 1-[(2-ethoxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 115971497
1-(2-ethoxyphenyl)-5,5-dimethylpyrrolidin-3-ol
CID 117017964
methyl 1-[(2-ethoxyphenyl)methyl]piperidine-4-carboxylate
CID 60670101
1-(2-ethoxyphenyl)-2-methylpiperidin-4-one
CID 54975575
1-(2-ethoxyphenyl)-4-methylpyrrolidin-2-one
CID 129259594
(4-methoxycarbonylphenyl) (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8961223
methyl 1-(2-ethoxybenzoyl)piperidine-3-carboxylate
CID 78919045
(3aR,7aR)-2-(2-ethoxyphenyl)-5,6-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 821551
(3S)-1-(2-ethoxyphenyl)-N',N'-dimethyl-5-oxopyrrolidine-3-carbohydrazide
CID 9164078
(3S)-1-(2-ethoxyphenyl)-N-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 2713254
1-(2-ethoxyphenyl)-5,5-diethyl-2-methylpiperazine
CID 64931392

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-ethoxyphenyl)aziridine-2-carboxylate?
The IUPAC name of methyl 1-(2-ethoxyphenyl)aziridine-2-carboxylate (CID 117009920) is methyl 1-(2-ethoxyphenyl)aziridine-2-carboxylate.
What is the SMILES notation for methyl 1-(2-ethoxyphenyl)aziridine-2-carboxylate?
The canonical SMILES for methyl 1-(2-ethoxyphenyl)aziridine-2-carboxylate is CCOc1ccccc1N1CC1C(=O)OC.
What is the InChIKey of methyl 1-(2-ethoxyphenyl)aziridine-2-carboxylate?
The InChIKey is LYDGVMCICIGDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-3-16-11-7-5-4-6-9(11)13-8-10(13)12(14)15-2/h4-7,10H,3,8H2,1-2H3.
What are the key properties of methyl 1-(2-ethoxyphenyl)aziridine-2-carboxylate?
methyl 1-(2-ethoxyphenyl)aziridine-2-carboxylate has a molecular weight of 221.26 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-ethoxyphenyl)aziridine-2-carboxylate is sourced from PubChem (CID 117009920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).