ethyl (2R,3R)-1-benzhydryl-3-(4-bromophenyl)aziridine-2-carboxylate

C24H22BrNO2 — CID 11373951

IUPACethyl (2R,3R)-1-benzhydryl-3-(4-bromophenyl)aziridine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](c2ccc(Br)cc2)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H22BrNO2/c1-2-28-24(27)23-22(19-13-15-20(25)16-14-19)26(23)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,21-23H,2H2,1H3/t22-,23-,26?/m1/s1
InChIKeyNVSCAIBIIRFHJA-JIISWEIGSA-N
MW436.35 g/mol
LogP5.53
Rot. Bonds6

About ethyl (2R,3R)-1-benzhydryl-3-(4-bromophenyl)aziridine-2-carboxylate

ethyl (2R,3R)-1-benzhydryl-3-(4-bromophenyl)aziridine-2-carboxylate (PubChem CID 11373951) has the molecular formula C24H22BrNO2 and a molecular weight of 436.35 g/mol. Its IUPAC name is ethyl (2R,3R)-1-benzhydryl-3-(4-bromophenyl)aziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-1-benzhydryl-3-(4-bromophenyl)aziridine-2-carboxylate
PubChem CID11373951
Molecular FormulaC24H22BrNO2
Molecular Weight436.35 g/mol
Exact Mass435.08
IUPAC Nameethyl (2R,3R)-1-benzhydryl-3-(4-bromophenyl)aziridine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](c2ccc(Br)cc2)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H22BrNO2/c1-2-28-24(27)23-22(19-13-15-20(25)16-14-19)26(23)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,21-23H,2H2,1H3/t22-,23-,26?/m1/s1
InChIKeyNVSCAIBIIRFHJA-JIISWEIGSA-N
XLogP5.53
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.35
LogP ≤ 55.53
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-benzhydryl-3-(4-fluorophenyl)aziridine-2-carboxylate
CID 101477953
ethyl (2R,3R)-1-[bis(4-methoxy-3,5-dimethylphenyl)methyl]-3-(4-methoxyphenyl)aziridine-2-carboxylate
CID 46915844
ethyl 2-benzhydryl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 71210393
ethyl (1R,2R,3R)-2-(4-bromophenyl)-3-phenylcyclopropane-1-carboxylate
CID 90209349
ethyl 3-benzhydryl-2-oxo-5-phenyl-1,3-oxazolidine-4-carboxylate
CID 18474979
ethyl 1-benzhydrylazetidine-3-carboxylate
CID 3300764
ethyl (2S,5R,6S)-1-benzhydryl-5-hydroxy-6-methylpiperidine-2-carboxylate
CID 15552371
ethyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 12064962
(E)-1-[(2R,3R)-1-benzhydryl-3-phenylaziridin-2-yl]but-2-en-1-one
CID 16655982
ethyl (2S,3S)-3-(4-methoxyphenyl)-1-phenylaziridine-2-carboxylate
CID 15761716
ethyl (3R)-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.2]octane-3-carboxylate
CID 15782972
ethyl (2S,3S)-1-[(S)-tert-butylsulfinyl]-3-phenylaziridine-2-carboxylate
CID 53495328

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-1-benzhydryl-3-(4-bromophenyl)aziridine-2-carboxylate?
The IUPAC name of ethyl (2R,3R)-1-benzhydryl-3-(4-bromophenyl)aziridine-2-carboxylate (CID 11373951) is ethyl (2R,3R)-1-benzhydryl-3-(4-bromophenyl)aziridine-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-1-benzhydryl-3-(4-bromophenyl)aziridine-2-carboxylate?
The canonical SMILES for ethyl (2R,3R)-1-benzhydryl-3-(4-bromophenyl)aziridine-2-carboxylate is CCOC(=O)[C@H]1[C@@H](c2ccc(Br)cc2)N1C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (2R,3R)-1-benzhydryl-3-(4-bromophenyl)aziridine-2-carboxylate?
The InChIKey is NVSCAIBIIRFHJA-JIISWEIGSA-N. The full InChI is InChI=1S/C24H22BrNO2/c1-2-28-24(27)23-22(19-13-15-20(25)16-14-19)26(23)21(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,21-23H,2H2,1H3/t22-,23-,26?/m1/s1.
What are the key properties of ethyl (2R,3R)-1-benzhydryl-3-(4-bromophenyl)aziridine-2-carboxylate?
ethyl (2R,3R)-1-benzhydryl-3-(4-bromophenyl)aziridine-2-carboxylate has a molecular weight of 436.35 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-1-benzhydryl-3-(4-bromophenyl)aziridine-2-carboxylate is sourced from PubChem (CID 11373951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).