(3R,4R,5S)-3-(4-chlorophenyl)-4-nitro-2,5-diphenyl-1,2-oxazolidine

C21H17ClN2O3 — CID 101437229

IUPAC(3R,4R,5S)-3-(4-chlorophenyl)-4-nitro-2,5-diphenyl-1,2-oxazolidine
SMILESO=[N+]([O-])[C@@H]1[C@@H](c2ccc(Cl)cc2)N(c2ccccc2)O[C@H]1c1ccccc1
InChIInChI=1S/C21H17ClN2O3/c22-17-13-11-15(12-14-17)19-20(24(25)26)21(16-7-3-1-4-8-16)27-23(19)18-9-5-2-6-10-18/h1-14,19-21H/t19-,20-,21+/m1/s1
InChIKeyKJWNICIUZPNHLY-NJYVYQBISA-N
MW380.83 g/mol
LogP5.22
Rot. Bonds4

About (3R,4R,5S)-3-(4-chlorophenyl)-4-nitro-2,5-diphenyl-1,2-oxazolidine

(3R,4R,5S)-3-(4-chlorophenyl)-4-nitro-2,5-diphenyl-1,2-oxazolidine (PubChem CID 101437229) has the molecular formula C21H17ClN2O3 and a molecular weight of 380.83 g/mol. Its IUPAC name is (3R,4R,5S)-3-(4-chlorophenyl)-4-nitro-2,5-diphenyl-1,2-oxazolidine.

Molecular Properties

Compound Name(3R,4R,5S)-3-(4-chlorophenyl)-4-nitro-2,5-diphenyl-1,2-oxazolidine
PubChem CID101437229
Molecular FormulaC21H17ClN2O3
Molecular Weight380.83 g/mol
Exact Mass380.09
IUPAC Name(3R,4R,5S)-3-(4-chlorophenyl)-4-nitro-2,5-diphenyl-1,2-oxazolidine
SMILESO=[N+]([O-])[C@@H]1[C@@H](c2ccc(Cl)cc2)N(c2ccccc2)O[C@H]1c1ccccc1
InChIInChI=1S/C21H17ClN2O3/c22-17-13-11-15(12-14-17)19-20(24(25)26)21(16-7-3-1-4-8-16)27-23(19)18-9-5-2-6-10-18/h1-14,19-21H/t19-,20-,21+/m1/s1
InChIKeyKJWNICIUZPNHLY-NJYVYQBISA-N
XLogP5.22
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.83
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S,3aR,6aR)-3-(4-chlorophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7441422
(3S,3aR,6aR)-3,5-bis(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51524900
2,3,4,5-tetraphenyl-1,2-oxazolidine
CID 23270967
(3S,4S,5R)-5-(benzenesulfonyl)-2-(4-methylphenyl)-4-nitro-3-phenyl-1,2-oxazolidine
CID 10764793
5-(3-chlorophenyl)-3-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 23761281
(3R,4S,5R)-3-(2-chlorophenyl)-5-ethyl-4-nitro-2-phenyl-1,2-oxazolidine
CID 135054958
5-chloro-2-methyl-4-nitro-3-phenyl-1,2-oxazolidine
CID 13127067
(3S,3aS,6aR)-5-(4-chlorophenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100866455
(3R,3aS,6aR)-5-(4-chlorophenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27816736
(3S,3aR,6aR)-3-(4-bromophenyl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51457098
(3S,3aS,6aR)-5-(4-chlorophenyl)-3-(4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6578705
(3S,3aR,6aS)-2-(4-chlorophenyl)-5-(3-nitrophenyl)-3-(4-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 97301439

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-3-(4-chlorophenyl)-4-nitro-2,5-diphenyl-1,2-oxazolidine?
The IUPAC name of (3R,4R,5S)-3-(4-chlorophenyl)-4-nitro-2,5-diphenyl-1,2-oxazolidine (CID 101437229) is (3R,4R,5S)-3-(4-chlorophenyl)-4-nitro-2,5-diphenyl-1,2-oxazolidine.
What is the SMILES notation for (3R,4R,5S)-3-(4-chlorophenyl)-4-nitro-2,5-diphenyl-1,2-oxazolidine?
The canonical SMILES for (3R,4R,5S)-3-(4-chlorophenyl)-4-nitro-2,5-diphenyl-1,2-oxazolidine is O=[N+]([O-])[C@@H]1[C@@H](c2ccc(Cl)cc2)N(c2ccccc2)O[C@H]1c1ccccc1.
What is the InChIKey of (3R,4R,5S)-3-(4-chlorophenyl)-4-nitro-2,5-diphenyl-1,2-oxazolidine?
The InChIKey is KJWNICIUZPNHLY-NJYVYQBISA-N. The full InChI is InChI=1S/C21H17ClN2O3/c22-17-13-11-15(12-14-17)19-20(24(25)26)21(16-7-3-1-4-8-16)27-23(19)18-9-5-2-6-10-18/h1-14,19-21H/t19-,20-,21+/m1/s1.
What are the key properties of (3R,4R,5S)-3-(4-chlorophenyl)-4-nitro-2,5-diphenyl-1,2-oxazolidine?
(3R,4R,5S)-3-(4-chlorophenyl)-4-nitro-2,5-diphenyl-1,2-oxazolidine has a molecular weight of 380.83 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-3-(4-chlorophenyl)-4-nitro-2,5-diphenyl-1,2-oxazolidine is sourced from PubChem (CID 101437229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).