(2R,3S)-1-benzyl-3-(4-bromophenyl)-N-phenylaziridine-2-carboxamide

C22H19BrN2O — CID 154713687

IUPAC(2R,3S)-1-benzyl-3-(4-bromophenyl)-N-phenylaziridine-2-carboxamide
SMILESO=C(Nc1ccccc1)[C@H]1[C@H](c2ccc(Br)cc2)N1Cc1ccccc1
InChIInChI=1S/C22H19BrN2O/c23-18-13-11-17(12-14-18)20-21(22(26)24-19-9-5-2-6-10-19)25(20)15-16-7-3-1-4-8-16/h1-14,20-21H,15H2,(H,24,26)/t20-,21+,25?/m0/s1
InChIKeyXPOSLFOQLHFDJA-SXNCYPNXSA-N
MW407.31 g/mol
LogP5.01
Rot. Bonds5

About (2R,3S)-1-benzyl-3-(4-bromophenyl)-N-phenylaziridine-2-carboxamide

(2R,3S)-1-benzyl-3-(4-bromophenyl)-N-phenylaziridine-2-carboxamide (PubChem CID 154713687) has the molecular formula C22H19BrN2O and a molecular weight of 407.31 g/mol. Its IUPAC name is (2R,3S)-1-benzyl-3-(4-bromophenyl)-N-phenylaziridine-2-carboxamide.

Molecular Properties

Compound Name(2R,3S)-1-benzyl-3-(4-bromophenyl)-N-phenylaziridine-2-carboxamide
PubChem CID154713687
Molecular FormulaC22H19BrN2O
Molecular Weight407.31 g/mol
Exact Mass406.07
IUPAC Name(2R,3S)-1-benzyl-3-(4-bromophenyl)-N-phenylaziridine-2-carboxamide
SMILESO=C(Nc1ccccc1)[C@H]1[C@H](c2ccc(Br)cc2)N1Cc1ccccc1
InChIInChI=1S/C22H19BrN2O/c23-18-13-11-17(12-14-18)20-21(22(26)24-19-9-5-2-6-10-19)25(20)15-16-7-3-1-4-8-16/h1-14,20-21H,15H2,(H,24,26)/t20-,21+,25?/m0/s1
InChIKeyXPOSLFOQLHFDJA-SXNCYPNXSA-N
XLogP5.01
TPSA32.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.31
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 23243948
1-[(2S,3S)-1-benzyl-3-phenylaziridin-2-yl]ethanone
CID 23243955
1-benzyl-N-(4-bromophenyl)-5-oxopyrrolidine-3-carboxamide
CID 4811389
2-N-benzyl-1-N-(4-bromophenyl)cyclopropane-1,2-dicarboxamide
CID 109135067
ethyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 12064962
7-(4-bromophenyl)-5-methylidene-N-phenyl-6,7-dihydro-4H-tetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 3274271
1-benzyl-4-(4-bromophenyl)-3-phenylazetidin-2-one
CID 101419335
ethyl (2S,3R)-1-benzyl-3-(4-methoxyphenyl)aziridine-2-carboxylate
CID 101067614
2-anilino-N-(4-bromophenyl)-2-sulfanylideneacetamide
CID 717412
(1R,2R,5R,6S)-6-[(4-bromophenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
CID 124780827
(1S,5S,6S)-3-benzyl-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 98780108
(2S,3R)-N,2,3-triphenylaziridine-1-carboxamide
CID 131874554

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-benzyl-3-(4-bromophenyl)-N-phenylaziridine-2-carboxamide?
The IUPAC name of (2R,3S)-1-benzyl-3-(4-bromophenyl)-N-phenylaziridine-2-carboxamide (CID 154713687) is (2R,3S)-1-benzyl-3-(4-bromophenyl)-N-phenylaziridine-2-carboxamide.
What is the SMILES notation for (2R,3S)-1-benzyl-3-(4-bromophenyl)-N-phenylaziridine-2-carboxamide?
The canonical SMILES for (2R,3S)-1-benzyl-3-(4-bromophenyl)-N-phenylaziridine-2-carboxamide is O=C(Nc1ccccc1)[C@H]1[C@H](c2ccc(Br)cc2)N1Cc1ccccc1.
What is the InChIKey of (2R,3S)-1-benzyl-3-(4-bromophenyl)-N-phenylaziridine-2-carboxamide?
The InChIKey is XPOSLFOQLHFDJA-SXNCYPNXSA-N. The full InChI is InChI=1S/C22H19BrN2O/c23-18-13-11-17(12-14-18)20-21(22(26)24-19-9-5-2-6-10-19)25(20)15-16-7-3-1-4-8-16/h1-14,20-21H,15H2,(H,24,26)/t20-,21+,25?/m0/s1.
What are the key properties of (2R,3S)-1-benzyl-3-(4-bromophenyl)-N-phenylaziridine-2-carboxamide?
(2R,3S)-1-benzyl-3-(4-bromophenyl)-N-phenylaziridine-2-carboxamide has a molecular weight of 407.31 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-benzyl-3-(4-bromophenyl)-N-phenylaziridine-2-carboxamide is sourced from PubChem (CID 154713687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).