(2R,3S)-3-(3-bromophenyl)-N,N-diphenyloxirane-2-carboxamide

C21H16BrNO2 — CID 135054503

IUPAC(2R,3S)-3-(3-bromophenyl)-N,N-diphenyloxirane-2-carboxamide
SMILESO=C([C@@H]1O[C@H]1c1cccc(Br)c1)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H16BrNO2/c22-16-9-7-8-15(14-16)19-20(25-19)21(24)23(17-10-3-1-4-11-17)18-12-5-2-6-13-18/h1-14,19-20H/t19-,20+/m0/s1
InChIKeyUUHGYEIVBJLMPF-VQTJNVASSA-N
MW394.27 g/mol
LogP5.25
Rot. Bonds4

About (2R,3S)-3-(3-bromophenyl)-N,N-diphenyloxirane-2-carboxamide

(2R,3S)-3-(3-bromophenyl)-N,N-diphenyloxirane-2-carboxamide (PubChem CID 135054503) has the molecular formula C21H16BrNO2 and a molecular weight of 394.27 g/mol. Its IUPAC name is (2R,3S)-3-(3-bromophenyl)-N,N-diphenyloxirane-2-carboxamide.

Molecular Properties

Compound Name(2R,3S)-3-(3-bromophenyl)-N,N-diphenyloxirane-2-carboxamide
PubChem CID135054503
Molecular FormulaC21H16BrNO2
Molecular Weight394.27 g/mol
Exact Mass393.04
IUPAC Name(2R,3S)-3-(3-bromophenyl)-N,N-diphenyloxirane-2-carboxamide
SMILESO=C([C@@H]1O[C@H]1c1cccc(Br)c1)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H16BrNO2/c22-16-9-7-8-15(14-16)19-20(25-19)21(24)23(17-10-3-1-4-11-17)18-12-5-2-6-13-18/h1-14,19-20H/t19-,20+/m0/s1
InChIKeyUUHGYEIVBJLMPF-VQTJNVASSA-N
XLogP5.25
TPSA32.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.27
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromophenyl)-2,2-dimethyl-N-phenylpropanamide
CID 172560756
(4-bromophenyl)-(3-phenyloxiran-2-yl)methanone
CID 12665544
(2S,3S)-3-phenyloxirane-2-carboxylic acid
CID 906621
CID 131880928
CID 131880928
potassium 3-phenyloxirane-2-carboxylic acid
CID 54603648
(2R,3R)-2-(3-bromophenyl)-5-oxooxolane-3-carboxylic acid
CID 97034636
3-(3-methylphenyl)oxirane-2-carboxylic acid
CID 53256654
2-(3-bromophenyl)-3-hydroxy-2,3-dihydrochromen-4-one
CID 5271519
(2S,3S)-3-phenyloxirane-2-carbonyl chloride
CID 45081515
(2R,3S)-3-phenyloxirane-2-carboxamide
CID 10931765
[(2R,3S)-3-(4-bromophenyl)oxiran-2-yl]-phenylmethanone
CID 11483498
methyl 3-(3-bromophenyl)-1,4-dioxane-2-carboxylate
CID 133058856

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(3-bromophenyl)-N,N-diphenyloxirane-2-carboxamide?
The IUPAC name of (2R,3S)-3-(3-bromophenyl)-N,N-diphenyloxirane-2-carboxamide (CID 135054503) is (2R,3S)-3-(3-bromophenyl)-N,N-diphenyloxirane-2-carboxamide.
What is the SMILES notation for (2R,3S)-3-(3-bromophenyl)-N,N-diphenyloxirane-2-carboxamide?
The canonical SMILES for (2R,3S)-3-(3-bromophenyl)-N,N-diphenyloxirane-2-carboxamide is O=C([C@@H]1O[C@H]1c1cccc(Br)c1)N(c1ccccc1)c1ccccc1.
What is the InChIKey of (2R,3S)-3-(3-bromophenyl)-N,N-diphenyloxirane-2-carboxamide?
The InChIKey is UUHGYEIVBJLMPF-VQTJNVASSA-N. The full InChI is InChI=1S/C21H16BrNO2/c22-16-9-7-8-15(14-16)19-20(25-19)21(24)23(17-10-3-1-4-11-17)18-12-5-2-6-13-18/h1-14,19-20H/t19-,20+/m0/s1.
What are the key properties of (2R,3S)-3-(3-bromophenyl)-N,N-diphenyloxirane-2-carboxamide?
(2R,3S)-3-(3-bromophenyl)-N,N-diphenyloxirane-2-carboxamide has a molecular weight of 394.27 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(3-bromophenyl)-N,N-diphenyloxirane-2-carboxamide is sourced from PubChem (CID 135054503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).