ethyl (2S,3S)-3-(4-fluorophenyl)-1-phenylaziridine-2-carboxylate

C17H16FNO2 — CID 10493368

IUPACethyl (2S,3S)-3-(4-fluorophenyl)-1-phenylaziridine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](c2ccc(F)cc2)N1c1ccccc1
InChIInChI=1S/C17H16FNO2/c1-2-21-17(20)16-15(12-8-10-13(18)11-9-12)19(16)14-6-4-3-5-7-14/h3-11,15-16H,2H2,1H3/t15-,16-,19?/m0/s1
InChIKeyYIGQBDDNUWXNHR-NRAVZPKASA-N
MW285.32 g/mol
LogP3.32
Rot. Bonds4

About ethyl (2S,3S)-3-(4-fluorophenyl)-1-phenylaziridine-2-carboxylate

ethyl (2S,3S)-3-(4-fluorophenyl)-1-phenylaziridine-2-carboxylate (PubChem CID 10493368) has the molecular formula C17H16FNO2 and a molecular weight of 285.32 g/mol. Its IUPAC name is ethyl (2S,3S)-3-(4-fluorophenyl)-1-phenylaziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-(4-fluorophenyl)-1-phenylaziridine-2-carboxylate
PubChem CID10493368
Molecular FormulaC17H16FNO2
Molecular Weight285.32 g/mol
Exact Mass285.12
IUPAC Nameethyl (2S,3S)-3-(4-fluorophenyl)-1-phenylaziridine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](c2ccc(F)cc2)N1c1ccccc1
InChIInChI=1S/C17H16FNO2/c1-2-21-17(20)16-15(12-8-10-13(18)11-9-12)19(16)14-6-4-3-5-7-14/h3-11,15-16H,2H2,1H3/t15-,16-,19?/m0/s1
InChIKeyYIGQBDDNUWXNHR-NRAVZPKASA-N
XLogP3.32
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(N-ethylanilino)-2-oxoethyl] 3-phenylpropanoate
CID 2391741
Hexanedioic acid, 1,6-bis(2-(ethyl(3-methylphenyl)amino)ethyl) ester
CID 117800
Methyl 1-benzyl-3-phenylaziridine-2-carboxylate
CID 15749601
N-(2-(Dimethylamino)ethyl)-N,2-diphenylglycine ethyl ester
CID 59242
Glycine, N-(2-(diethylamino)ethyl)-N,2-diphenyl-, ethyl ester
CID 59464
Glycine, N-(2-(diethylamino)ethyl)-N,2-diphenyl-, butyl ester
CID 59710
N-(2-(Diethylamino)ethyl)-N,2-diphenylglycine isopentyl ester
CID 59738
N-(2-(Dimethylamino)ethyl)-N,2-diphenylglycine propyl ester
CID 60416
N-Phenyl-N-phenylacetylaminophenylacetic acid methyl ester
CID 3068539
Glycine, N,2-diphenyl-N-(phenylacetyl)-, ethyl ester
CID 3068543
Carbanilic acid, N-(alpha-carboxybenzyl)-, dimethyl ester
CID 3068544
Ethyl 2-phenyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate
CID 16738669

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-(4-fluorophenyl)-1-phenylaziridine-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-3-(4-fluorophenyl)-1-phenylaziridine-2-carboxylate (CID 10493368) is ethyl (2S,3S)-3-(4-fluorophenyl)-1-phenylaziridine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-3-(4-fluorophenyl)-1-phenylaziridine-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-3-(4-fluorophenyl)-1-phenylaziridine-2-carboxylate is CCOC(=O)[C@@H]1[C@H](c2ccc(F)cc2)N1c1ccccc1.
What is the InChIKey of ethyl (2S,3S)-3-(4-fluorophenyl)-1-phenylaziridine-2-carboxylate?
The InChIKey is YIGQBDDNUWXNHR-NRAVZPKASA-N. The full InChI is InChI=1S/C17H16FNO2/c1-2-21-17(20)16-15(12-8-10-13(18)11-9-12)19(16)14-6-4-3-5-7-14/h3-11,15-16H,2H2,1H3/t15-,16-,19?/m0/s1.
What are the key properties of ethyl (2S,3S)-3-(4-fluorophenyl)-1-phenylaziridine-2-carboxylate?
ethyl (2S,3S)-3-(4-fluorophenyl)-1-phenylaziridine-2-carboxylate has a molecular weight of 285.32 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-(4-fluorophenyl)-1-phenylaziridine-2-carboxylate is sourced from PubChem (CID 10493368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).