ethyl (2S,3R)-1-butyl-3-(4-methylphenyl)aziridine-2-carboxylate

C16H23NO2 — CID 10587508

IUPACethyl (2S,3R)-1-butyl-3-(4-methylphenyl)aziridine-2-carboxylate
SMILESCCCCN1[C@H](C(=O)OCC)[C@H]1c1ccc(C)cc1
InChIInChI=1S/C16H23NO2/c1-4-6-11-17-14(15(17)16(18)19-5-2)13-9-7-12(3)8-10-13/h7-10,14-15H,4-6,11H2,1-3H3/t14-,15+,17?/m1/s1
InChIKeyHJFZOCZJNDXOHT-CKDQBVIESA-N
MW261.37 g/mol
LogP3.08
Rot. Bonds6

About ethyl (2S,3R)-1-butyl-3-(4-methylphenyl)aziridine-2-carboxylate

ethyl (2S,3R)-1-butyl-3-(4-methylphenyl)aziridine-2-carboxylate (PubChem CID 10587508) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is ethyl (2S,3R)-1-butyl-3-(4-methylphenyl)aziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-1-butyl-3-(4-methylphenyl)aziridine-2-carboxylate
PubChem CID10587508
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Nameethyl (2S,3R)-1-butyl-3-(4-methylphenyl)aziridine-2-carboxylate
SMILESCCCCN1[C@H](C(=O)OCC)[C@H]1c1ccc(C)cc1
InChIInChI=1S/C16H23NO2/c1-4-6-11-17-14(15(17)16(18)19-5-2)13-9-7-12(3)8-10-13/h7-10,14-15H,4-6,11H2,1-3H3/t14-,15+,17?/m1/s1
InChIKeyHJFZOCZJNDXOHT-CKDQBVIESA-N
XLogP3.08
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (2S,3R)-1-butyl-3-(4-methylphenyl)aziridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-1-butyl-3-(4-methylphenyl)aziridine-2-carboxylate?
The IUPAC name of ethyl (2S,3R)-1-butyl-3-(4-methylphenyl)aziridine-2-carboxylate (CID 10587508) is ethyl (2S,3R)-1-butyl-3-(4-methylphenyl)aziridine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-1-butyl-3-(4-methylphenyl)aziridine-2-carboxylate?
The canonical SMILES for ethyl (2S,3R)-1-butyl-3-(4-methylphenyl)aziridine-2-carboxylate is CCCCN1[C@H](C(=O)OCC)[C@H]1c1ccc(C)cc1.
What is the InChIKey of ethyl (2S,3R)-1-butyl-3-(4-methylphenyl)aziridine-2-carboxylate?
The InChIKey is HJFZOCZJNDXOHT-CKDQBVIESA-N. The full InChI is InChI=1S/C16H23NO2/c1-4-6-11-17-14(15(17)16(18)19-5-2)13-9-7-12(3)8-10-13/h7-10,14-15H,4-6,11H2,1-3H3/t14-,15+,17?/m1/s1.
What are the key properties of ethyl (2S,3R)-1-butyl-3-(4-methylphenyl)aziridine-2-carboxylate?
ethyl (2S,3R)-1-butyl-3-(4-methylphenyl)aziridine-2-carboxylate has a molecular weight of 261.37 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-1-butyl-3-(4-methylphenyl)aziridine-2-carboxylate is sourced from PubChem (CID 10587508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).