(3R,4S)-3-(3-chlorophenyl)-4-(4-nitrophenyl)-1-propan-2-ylazetidin-2-one

C18H17ClN2O3 — CID 102184228

IUPAC(3R,4S)-3-(3-chlorophenyl)-4-(4-nitrophenyl)-1-propan-2-ylazetidin-2-one
SMILESCC(C)N1C(=O)[C@H](c2cccc(Cl)c2)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17ClN2O3/c1-11(2)20-17(12-6-8-15(9-7-12)21(23)24)16(18(20)22)13-4-3-5-14(19)10-13/h3-11,16-17H,1-2H3/t16-,17-/m1/s1
InChIKeyVZMOGRFREAPGFI-IAGOWNOFSA-N
MW344.80 g/mol
LogP4.32
Rot. Bonds4

About (3R,4S)-3-(3-chlorophenyl)-4-(4-nitrophenyl)-1-propan-2-ylazetidin-2-one

(3R,4S)-3-(3-chlorophenyl)-4-(4-nitrophenyl)-1-propan-2-ylazetidin-2-one (PubChem CID 102184228) has the molecular formula C18H17ClN2O3 and a molecular weight of 344.80 g/mol. Its IUPAC name is (3R,4S)-3-(3-chlorophenyl)-4-(4-nitrophenyl)-1-propan-2-ylazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-3-(3-chlorophenyl)-4-(4-nitrophenyl)-1-propan-2-ylazetidin-2-one
PubChem CID102184228
Molecular FormulaC18H17ClN2O3
Molecular Weight344.80 g/mol
Exact Mass344.09
IUPAC Name(3R,4S)-3-(3-chlorophenyl)-4-(4-nitrophenyl)-1-propan-2-ylazetidin-2-one
SMILESCC(C)N1C(=O)[C@H](c2cccc(Cl)c2)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17ClN2O3/c1-11(2)20-17(12-6-8-15(9-7-12)21(23)24)16(18(20)22)13-4-3-5-14(19)10-13/h3-11,16-17H,1-2H3/t16-,17-/m1/s1
InChIKeyVZMOGRFREAPGFI-IAGOWNOFSA-N
XLogP4.32
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 54.32
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

(3S,4R)-3-methyl-4-(4-nitrophenyl)-1-propan-2-ylazetidin-2-one
CID 102274506
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)-4-(3-chlorophenyl)-3-(4-chlorophenyl)-2-propan-2-yl-4,7-dihydro-3H-pyrrolo[1,2-a]pyrazine-1,6-dione
CID 118622897
(2R)-3-(3-chlorophenyl)-2-(4-nitrophenyl)-1,3-thiazolidin-4-one
CID 765044
(1R)-1-(3-chlorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 28649765
N-[(3-chlorophenyl)methyl]-1-(4-nitrophenyl)ethanamine
CID 62537905
1-(4-bromophenyl)-4-(4-nitrophenyl)-3-phenylazetidin-2-one
CID 15159107
1-(3-chlorophenyl)-N-[(4-nitrophenyl)methyl]propan-2-amine
CID 43694721
5-(3-chlorophenyl)-2-(4-nitrophenyl)sulfonyl-3-phenyl-1,2-oxazolidine
CID 134997816
(2R,3S)-3-bromo-2-(3-chlorophenyl)-1-(4-nitrophenyl)sulfonylpiperidine
CID 135058790
(3aS,6aR)-5-(3-chlorophenyl)-3-(4-nitrophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98453072
1-chloro-3-(4-nitrophenoxy)benzene
CID 16815

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(3-chlorophenyl)-4-(4-nitrophenyl)-1-propan-2-ylazetidin-2-one?
The IUPAC name of (3R,4S)-3-(3-chlorophenyl)-4-(4-nitrophenyl)-1-propan-2-ylazetidin-2-one (CID 102184228) is (3R,4S)-3-(3-chlorophenyl)-4-(4-nitrophenyl)-1-propan-2-ylazetidin-2-one.
What is the SMILES notation for (3R,4S)-3-(3-chlorophenyl)-4-(4-nitrophenyl)-1-propan-2-ylazetidin-2-one?
The canonical SMILES for (3R,4S)-3-(3-chlorophenyl)-4-(4-nitrophenyl)-1-propan-2-ylazetidin-2-one is CC(C)N1C(=O)[C@H](c2cccc(Cl)c2)[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3R,4S)-3-(3-chlorophenyl)-4-(4-nitrophenyl)-1-propan-2-ylazetidin-2-one?
The InChIKey is VZMOGRFREAPGFI-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H17ClN2O3/c1-11(2)20-17(12-6-8-15(9-7-12)21(23)24)16(18(20)22)13-4-3-5-14(19)10-13/h3-11,16-17H,1-2H3/t16-,17-/m1/s1.
What are the key properties of (3R,4S)-3-(3-chlorophenyl)-4-(4-nitrophenyl)-1-propan-2-ylazetidin-2-one?
(3R,4S)-3-(3-chlorophenyl)-4-(4-nitrophenyl)-1-propan-2-ylazetidin-2-one has a molecular weight of 344.80 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(3-chlorophenyl)-4-(4-nitrophenyl)-1-propan-2-ylazetidin-2-one is sourced from PubChem (CID 102184228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).