ethyl (2S,3S)-3-(2-chlorophenyl)aziridine-2-carboxylate

C11H12ClNO2 — CID 11687244

IUPACethyl (2S,3S)-3-(2-chlorophenyl)aziridine-2-carboxylate
SMILESCCOC(=O)[C@H]1N[C@H]1c1ccccc1Cl
InChIInChI=1S/C11H12ClNO2/c1-2-15-11(14)10-9(13-10)7-5-3-4-6-8(7)12/h3-6,9-10,13H,2H2,1H3/t9-,10-/m0/s1
InChIKeyDJJHKBGVJMYWNE-UWVGGRQHSA-N
MW225.67 g/mol
LogP1.92
Rot. Bonds3

About ethyl (2S,3S)-3-(2-chlorophenyl)aziridine-2-carboxylate

ethyl (2S,3S)-3-(2-chlorophenyl)aziridine-2-carboxylate (PubChem CID 11687244) has the molecular formula C11H12ClNO2 and a molecular weight of 225.67 g/mol. Its IUPAC name is ethyl (2S,3S)-3-(2-chlorophenyl)aziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-(2-chlorophenyl)aziridine-2-carboxylate
PubChem CID11687244
Molecular FormulaC11H12ClNO2
Molecular Weight225.67 g/mol
Exact Mass225.06
IUPAC Nameethyl (2S,3S)-3-(2-chlorophenyl)aziridine-2-carboxylate
SMILESCCOC(=O)[C@H]1N[C@H]1c1ccccc1Cl
InChIInChI=1S/C11H12ClNO2/c1-2-15-11(14)10-9(13-10)7-5-3-4-6-8(7)12/h3-6,9-10,13H,2H2,1H3/t9-,10-/m0/s1
InChIKeyDJJHKBGVJMYWNE-UWVGGRQHSA-N
XLogP1.92
TPSA48.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.67
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-amino-3-(2-chlorophenyl)propanoate
CID 16226947
Ethyl 3-(2-chlorophenyl)-3-[(phenylacetyl)amino]propanoate
CID 4028833
Ethyl [(3-chloropropyl)amino](phenyl)acetate
CID 3597264
Ethyl 3-amino-3-(2-chlorophenyl)propanoate
CID 587822
Ethyl 3-amino-3-(3-chlorophenyl)propanoate
CID 3560610
2-[(2-Chlorophenyl)methylamino]-3-phenylpropanoic acid
CID 14259182
Ethyl 3-(benzylamino)-3-(3-chlorophenyl)propanoate
CID 16078844
methyl (2S,3R)-3-phenylaziridine-2-carboxylate
CID 14557212
Ethyl (2S,3R)-3-phenylaziridine-2-carboxylate
CID 15749599
N-(4-Chlorobenzyl)-1-ethoxy-N,N-dimethyl-1-oxo-2-hexadecanaminium chloride
CID 51059969
Ethyl 2-(4-chlorophenyl)-2-(cyclopropylamino)acetate
CID 54918501
Ethyl 2-(cyclopropylamino)-2-(2,4-dichlorophenyl)acetate hydrochloride
CID 86775521

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-(2-chlorophenyl)aziridine-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-3-(2-chlorophenyl)aziridine-2-carboxylate (CID 11687244) is ethyl (2S,3S)-3-(2-chlorophenyl)aziridine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-3-(2-chlorophenyl)aziridine-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-3-(2-chlorophenyl)aziridine-2-carboxylate is CCOC(=O)[C@H]1N[C@H]1c1ccccc1Cl.
What is the InChIKey of ethyl (2S,3S)-3-(2-chlorophenyl)aziridine-2-carboxylate?
The InChIKey is DJJHKBGVJMYWNE-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H12ClNO2/c1-2-15-11(14)10-9(13-10)7-5-3-4-6-8(7)12/h3-6,9-10,13H,2H2,1H3/t9-,10-/m0/s1.
What are the key properties of ethyl (2S,3S)-3-(2-chlorophenyl)aziridine-2-carboxylate?
ethyl (2S,3S)-3-(2-chlorophenyl)aziridine-2-carboxylate has a molecular weight of 225.67 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-(2-chlorophenyl)aziridine-2-carboxylate is sourced from PubChem (CID 11687244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).