(2S)-2-[(1R)-1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]cyclopentan-1-one

C20H19NO4 — CID 102108457

IUPAC(2S)-2-[(1R)-1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]cyclopentan-1-one
SMILESO=C(C[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1CCCC1=O)c1ccccc1
InChIInChI=1S/C20H19NO4/c22-19-8-4-7-17(19)18(13-20(23)15-5-2-1-3-6-15)14-9-11-16(12-10-14)21(24)25/h1-3,5-6,9-12,17-18H,4,7-8,13H2/t17-,18-/m0/s1
InChIKeyBESAHKWKWKAUKG-ROUUACIJSA-N
MW337.38 g/mol
LogP4.32
Rot. Bonds6

About (2S)-2-[(1R)-1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]cyclopentan-1-one

(2S)-2-[(1R)-1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]cyclopentan-1-one (PubChem CID 102108457) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is (2S)-2-[(1R)-1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]cyclopentan-1-one.

Molecular Properties

Compound Name(2S)-2-[(1R)-1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]cyclopentan-1-one
PubChem CID102108457
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Name(2S)-2-[(1R)-1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]cyclopentan-1-one
SMILESO=C(C[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1CCCC1=O)c1ccccc1
InChIInChI=1S/C20H19NO4/c22-19-8-4-7-17(19)18(13-20(23)15-5-2-1-3-6-15)14-9-11-16(12-10-14)21(24)25/h1-3,5-6,9-12,17-18H,4,7-8,13H2/t17-,18-/m0/s1
InChIKeyBESAHKWKWKAUKG-ROUUACIJSA-N
XLogP4.32
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 54.32
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

(2S)-2-[(1S)-1-(4-methylphenyl)-3-oxo-3-phenylpropyl]cyclohexan-1-one
CID 56839839
2-[3-(4-methoxyphenyl)-3-oxo-1-phenylpropyl]cyclopentan-1-one
CID 12542865
(2R)-2-[(1R)-3-(4-methoxyphenyl)-3-oxo-1-phenylpropyl]cyclohexan-1-one
CID 867578
(2S)-2-[(1R)-3-(3-chlorophenyl)-3-oxo-1-phenylpropyl]cyclohexan-1-one
CID 102230840
(2R)-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one
CID 11615750
2-(4-nitrophenyl)-4-oxo-4-phenylbutanenitrile
CID 122216430
cis-(2S,6S)-2-[(1S)-3-oxo-1,3-diphenylpropyl]-6-phenylcyclohexan-1-one
CID 102426284
3-(1-nitro-4-oxo-2,4-diphenylbutyl)cyclohexan-1-one
CID 122211158
3-(4-nitrophenyl)-1-phenyl-3-phenylsulfanylpropan-1-one
CID 11279957
2-[1-(2,4-dichlorophenyl)-3-oxo-3-phenylpropyl]cyclooctan-1-one
CID 4711478
4-[[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]amino]benzoic acid
CID 46209615
(3R)-1,3-diphenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one
CID 56669627

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]cyclopentan-1-one?
The IUPAC name of (2S)-2-[(1R)-1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]cyclopentan-1-one (CID 102108457) is (2S)-2-[(1R)-1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]cyclopentan-1-one.
What is the SMILES notation for (2S)-2-[(1R)-1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]cyclopentan-1-one?
The canonical SMILES for (2S)-2-[(1R)-1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]cyclopentan-1-one is O=C(C[C@@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1CCCC1=O)c1ccccc1.
What is the InChIKey of (2S)-2-[(1R)-1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]cyclopentan-1-one?
The InChIKey is BESAHKWKWKAUKG-ROUUACIJSA-N. The full InChI is InChI=1S/C20H19NO4/c22-19-8-4-7-17(19)18(13-20(23)15-5-2-1-3-6-15)14-9-11-16(12-10-14)21(24)25/h1-3,5-6,9-12,17-18H,4,7-8,13H2/t17-,18-/m0/s1.
What are the key properties of (2S)-2-[(1R)-1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]cyclopentan-1-one?
(2S)-2-[(1R)-1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]cyclopentan-1-one has a molecular weight of 337.38 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R)-1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]cyclopentan-1-one is sourced from PubChem (CID 102108457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).