ethyl (2R,3R)-1-(4-chlorophenyl)-3-phenylaziridine-2-carboxylate

C17H16ClNO2 — CID 11808800

IUPACethyl (2R,3R)-1-(4-chlorophenyl)-3-phenylaziridine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](c2ccccc2)N1c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClNO2/c1-2-21-17(20)16-15(12-6-4-3-5-7-12)19(16)14-10-8-13(18)9-11-14/h3-11,15-16H,2H2,1H3/t15-,16-,19?/m1/s1
InChIKeyVLXKLBJPJYFKCS-QNRNLVPOSA-N
MW301.77 g/mol
LogP3.83
Rot. Bonds4

About ethyl (2R,3R)-1-(4-chlorophenyl)-3-phenylaziridine-2-carboxylate

ethyl (2R,3R)-1-(4-chlorophenyl)-3-phenylaziridine-2-carboxylate (PubChem CID 11808800) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is ethyl (2R,3R)-1-(4-chlorophenyl)-3-phenylaziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-1-(4-chlorophenyl)-3-phenylaziridine-2-carboxylate
PubChem CID11808800
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Nameethyl (2R,3R)-1-(4-chlorophenyl)-3-phenylaziridine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](c2ccccc2)N1c1ccc(Cl)cc1
InChIInChI=1S/C17H16ClNO2/c1-2-21-17(20)16-15(12-6-4-3-5-7-12)19(16)14-10-8-13(18)9-11-14/h3-11,15-16H,2H2,1H3/t15-,16-,19?/m1/s1
InChIKeyVLXKLBJPJYFKCS-QNRNLVPOSA-N
XLogP3.83
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 53.83
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

ethyl (2R,3R)-1-(4-methoxyphenyl)-3-phenylaziridine-2-carboxylate
CID 11033818
ethyl (2S,3S)-3-(4-methoxyphenyl)-1-phenylaziridine-2-carboxylate
CID 15761716
ethyl (3S,4R,5S)-3-(4-chlorophenyl)-1,2-dimethyl-5-phenylpyrazolidine-4-carboxylate
CID 11739857
diethyl (2R,3S)-1-[4-[(2R,3S)-2,3-bis(ethoxycarbonyl)aziridin-1-yl]phenyl]aziridine-2,3-dicarboxylate
CID 53466796
ethyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 12064962
ethyl (4R,5S)-1-[4-(4-chlorophenoxy)phenyl]-3-(4-methylphenyl)sulfonyl-2-oxo-5-phenylimidazolidine-4-carboxylate
CID 59485673
ethyl (2S,3S)-1-[(S)-tert-butylsulfinyl]-3-phenylaziridine-2-carboxylate
CID 53495328
ethyl 1-benzyl-2-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 102275849
ethyl (4S,5S)-1-benzyl-2-methyl-5-phenyl-4,5-dihydroimidazole-4-carboxylate
CID 70999194
ethyl 3-[[(3R,4S)-1-(4-chlorophenyl)-2-oxo-4-phenylazetidin-3-yl]amino]but-2-enoate
CID 70575023
ethyl 2,2-dimethyl-3,4-diphenyl-1,3-oxazolidine-5-carboxylate
CID 101100107
ethyl (4S,5R)-3-cyclooctyl-2-oxo-5-phenyl-1-propylimidazolidine-4-carboxylate
CID 122397231

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-1-(4-chlorophenyl)-3-phenylaziridine-2-carboxylate?
The IUPAC name of ethyl (2R,3R)-1-(4-chlorophenyl)-3-phenylaziridine-2-carboxylate (CID 11808800) is ethyl (2R,3R)-1-(4-chlorophenyl)-3-phenylaziridine-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-1-(4-chlorophenyl)-3-phenylaziridine-2-carboxylate?
The canonical SMILES for ethyl (2R,3R)-1-(4-chlorophenyl)-3-phenylaziridine-2-carboxylate is CCOC(=O)[C@H]1[C@@H](c2ccccc2)N1c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2R,3R)-1-(4-chlorophenyl)-3-phenylaziridine-2-carboxylate?
The InChIKey is VLXKLBJPJYFKCS-QNRNLVPOSA-N. The full InChI is InChI=1S/C17H16ClNO2/c1-2-21-17(20)16-15(12-6-4-3-5-7-12)19(16)14-10-8-13(18)9-11-14/h3-11,15-16H,2H2,1H3/t15-,16-,19?/m1/s1.
What are the key properties of ethyl (2R,3R)-1-(4-chlorophenyl)-3-phenylaziridine-2-carboxylate?
ethyl (2R,3R)-1-(4-chlorophenyl)-3-phenylaziridine-2-carboxylate has a molecular weight of 301.77 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-1-(4-chlorophenyl)-3-phenylaziridine-2-carboxylate is sourced from PubChem (CID 11808800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).