4-benzoyl-2-methyl-5-(4-methylphenyl)-3-(4-nitrophenyl)pyrrolidine-2-carboxylic acid

C26H24N2O5 — CID 70864332

IUPAC4-benzoyl-2-methyl-5-(4-methylphenyl)-3-(4-nitrophenyl)pyrrolidine-2-carboxylic acid
SMILESCc1ccc(C2NC(C)(C(=O)O)C(c3ccc([N+](=O)[O-])cc3)C2C(=O)c2ccccc2)cc1
InChIInChI=1S/C26H24N2O5/c1-16-8-10-18(11-9-16)23-21(24(29)19-6-4-3-5-7-19)22(26(2,27-23)25(30)31)17-12-14-20(15-13-17)28(32)33/h3-15,21-23,27H,1-2H3,(H,30,31)
InChIKeyMRRHYZUZMLQEBA-UHFFFAOYSA-N
MW444.49 g/mol
LogP4.67
Rot. Bonds6

About 4-benzoyl-2-methyl-5-(4-methylphenyl)-3-(4-nitrophenyl)pyrrolidine-2-carboxylic acid

4-benzoyl-2-methyl-5-(4-methylphenyl)-3-(4-nitrophenyl)pyrrolidine-2-carboxylic acid (PubChem CID 70864332) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is 4-benzoyl-2-methyl-5-(4-methylphenyl)-3-(4-nitrophenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-benzoyl-2-methyl-5-(4-methylphenyl)-3-(4-nitrophenyl)pyrrolidine-2-carboxylic acid
PubChem CID70864332
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Name4-benzoyl-2-methyl-5-(4-methylphenyl)-3-(4-nitrophenyl)pyrrolidine-2-carboxylic acid
SMILESCc1ccc(C2NC(C)(C(=O)O)C(c3ccc([N+](=O)[O-])cc3)C2C(=O)c2ccccc2)cc1
InChIInChI=1S/C26H24N2O5/c1-16-8-10-18(11-9-16)23-21(24(29)19-6-4-3-5-7-19)22(26(2,27-23)25(30)31)17-12-14-20(15-13-17)28(32)33/h3-15,21-23,27H,1-2H3,(H,30,31)
InChIKeyMRRHYZUZMLQEBA-UHFFFAOYSA-N
XLogP4.67
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-benzoyl-2-methyl-3-(4-nitrophenyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid
CID 70864326
diphenylmethanone;1-methyl-4-nitrobenzene
CID 160968328
[(1R,2S,3R,4S)-4-ethyl-3-(4-nitrophenyl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]-phenylmethanone
CID 71654799
(4-methylphenyl)-[(2S,3R)-3-(4-nitrophenyl)oxiran-2-yl]methanone
CID 132961714
[(2R,3S)-3-(4-nitrophenyl)aziridin-2-yl]-(4-phenylphenyl)methanone
CID 23266933
cis-(2R,3R)-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1,1-dicarbonitrile
CID 11449929
(1R,2S,3R)-2-benzoyl-3-(4-nitrophenyl)cyclopropane-1-carbaldehyde
CID 102104980
[(1R,2R)-2-benzoyl-3-(4-methylphenyl)cyclopropyl]-phenylmethanone
CID 102521707
4-benzoyl-5-(4-methoxyphenyl)-2-methyl-3-(4-nitrophenyl)-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 23789878
1-[(2S,3S)-2-benzoyl-5-methyl-3-(4-nitrophenyl)-2,3-dihydrofuran-4-yl]ethanone
CID 11484926
(4-nitrophenyl)-[(2S,3R)-3-(4-nitrophenyl)aziridin-2-yl]methanone
CID 12650827
2-(4-methylphenyl)-3-(4-nitrophenyl)-1,4-diphenylbutane-1,4-dione
CID 122386072

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-2-methyl-5-(4-methylphenyl)-3-(4-nitrophenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-benzoyl-2-methyl-5-(4-methylphenyl)-3-(4-nitrophenyl)pyrrolidine-2-carboxylic acid (CID 70864332) is 4-benzoyl-2-methyl-5-(4-methylphenyl)-3-(4-nitrophenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-benzoyl-2-methyl-5-(4-methylphenyl)-3-(4-nitrophenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-benzoyl-2-methyl-5-(4-methylphenyl)-3-(4-nitrophenyl)pyrrolidine-2-carboxylic acid is Cc1ccc(C2NC(C)(C(=O)O)C(c3ccc([N+](=O)[O-])cc3)C2C(=O)c2ccccc2)cc1.
What is the InChIKey of 4-benzoyl-2-methyl-5-(4-methylphenyl)-3-(4-nitrophenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is MRRHYZUZMLQEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5/c1-16-8-10-18(11-9-16)23-21(24(29)19-6-4-3-5-7-19)22(26(2,27-23)25(30)31)17-12-14-20(15-13-17)28(32)33/h3-15,21-23,27H,1-2H3,(H,30,31).
What are the key properties of 4-benzoyl-2-methyl-5-(4-methylphenyl)-3-(4-nitrophenyl)pyrrolidine-2-carboxylic acid?
4-benzoyl-2-methyl-5-(4-methylphenyl)-3-(4-nitrophenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 444.49 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-2-methyl-5-(4-methylphenyl)-3-(4-nitrophenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70864332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).