(3S,4S)-4-(3-nitrophenyl)-1,3-diphenylazetidin-2-one

C21H16N2O3 — CID 102287574

IUPAC(3S,4S)-4-(3-nitrophenyl)-1,3-diphenylazetidin-2-one
SMILESO=C1[C@@H](c2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)N1c1ccccc1
InChIInChI=1S/C21H16N2O3/c24-21-19(15-8-3-1-4-9-15)20(22(21)17-11-5-2-6-12-17)16-10-7-13-18(14-16)23(25)26/h1-14,19-20H/t19-,20+/m0/s1
InChIKeyCLAOJQUZTHMNHK-VQTJNVASSA-N
MW344.37 g/mol
LogP4.47
Rot. Bonds4

About (3S,4S)-4-(3-nitrophenyl)-1,3-diphenylazetidin-2-one

(3S,4S)-4-(3-nitrophenyl)-1,3-diphenylazetidin-2-one (PubChem CID 102287574) has the molecular formula C21H16N2O3 and a molecular weight of 344.37 g/mol. Its IUPAC name is (3S,4S)-4-(3-nitrophenyl)-1,3-diphenylazetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-4-(3-nitrophenyl)-1,3-diphenylazetidin-2-one
PubChem CID102287574
Molecular FormulaC21H16N2O3
Molecular Weight344.37 g/mol
Exact Mass344.12
IUPAC Name(3S,4S)-4-(3-nitrophenyl)-1,3-diphenylazetidin-2-one
SMILESO=C1[C@@H](c2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)N1c1ccccc1
InChIInChI=1S/C21H16N2O3/c24-21-19(15-8-3-1-4-9-15)20(22(21)17-11-5-2-6-12-17)16-10-7-13-18(14-16)23(25)26/h1-14,19-20H/t19-,20+/m0/s1
InChIKeyCLAOJQUZTHMNHK-VQTJNVASSA-N
XLogP4.47
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-(4-bromophenyl)-4-(4-nitrophenyl)-3-phenylazetidin-2-one
CID 15159107
(3S,4R)-4-(4-chlorophenyl)-1,3-diphenylazetidin-2-one
CID 71385795
(3aR,4S,7R,7aR)-2-(3-nitrophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51579929
(3S,4S)-4-naphthalen-1-yl-1,3-diphenylazetidin-2-one
CID 102273655
5-(3-nitrophenyl)-1-phenyl-1,2,4-triazolidin-3-one
CID 167840549
4-(3-nitrophenyl)-1,3-diphenyl-4,6,7,8-tetrahydroquinazoline-2,5-dione
CID 21237255
(3S,3aR,6aR)-2-(3-nitrophenyl)-3,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98358407
3-(4-fluorophenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 2857755
(3R,7aR)-3-(3-nitrophenyl)-6-phenyl-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione
CID 7335199
4-[(3R,3aS,6aR)-3-(3-nitrophenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid
CID 100822698
(3R,3aS,6aR)-5-(3,4-dichlorophenyl)-3-(3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27845357
[(3S,4R)-2-oxo-1,4-diphenylazetidin-3-yl] 4-nitrobenzenesulfonate
CID 10645988

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(3-nitrophenyl)-1,3-diphenylazetidin-2-one?
The IUPAC name of (3S,4S)-4-(3-nitrophenyl)-1,3-diphenylazetidin-2-one (CID 102287574) is (3S,4S)-4-(3-nitrophenyl)-1,3-diphenylazetidin-2-one.
What is the SMILES notation for (3S,4S)-4-(3-nitrophenyl)-1,3-diphenylazetidin-2-one?
The canonical SMILES for (3S,4S)-4-(3-nitrophenyl)-1,3-diphenylazetidin-2-one is O=C1[C@@H](c2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)N1c1ccccc1.
What is the InChIKey of (3S,4S)-4-(3-nitrophenyl)-1,3-diphenylazetidin-2-one?
The InChIKey is CLAOJQUZTHMNHK-VQTJNVASSA-N. The full InChI is InChI=1S/C21H16N2O3/c24-21-19(15-8-3-1-4-9-15)20(22(21)17-11-5-2-6-12-17)16-10-7-13-18(14-16)23(25)26/h1-14,19-20H/t19-,20+/m0/s1.
What are the key properties of (3S,4S)-4-(3-nitrophenyl)-1,3-diphenylazetidin-2-one?
(3S,4S)-4-(3-nitrophenyl)-1,3-diphenylazetidin-2-one has a molecular weight of 344.37 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(3-nitrophenyl)-1,3-diphenylazetidin-2-one is sourced from PubChem (CID 102287574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).