3-(2-methyl-3-phenylpyrrolidine-1-carbonyl)-5-nitrobenzoic acid

C19H18N2O5 — CID 119186866

IUPAC3-(2-methyl-3-phenylpyrrolidine-1-carbonyl)-5-nitrobenzoic acid
SMILESCC1C(c2ccccc2)CCN1C(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H18N2O5/c1-12-17(13-5-3-2-4-6-13)7-8-20(12)18(22)14-9-15(19(23)24)11-16(10-14)21(25)26/h2-6,9-12,17H,7-8H2,1H3,(H,23,24)
InChIKeyOTEJMSNFZQWXOS-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.31
Rot. Bonds4

About 3-(2-methyl-3-phenylpyrrolidine-1-carbonyl)-5-nitrobenzoic acid

3-(2-methyl-3-phenylpyrrolidine-1-carbonyl)-5-nitrobenzoic acid (PubChem CID 119186866) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is 3-(2-methyl-3-phenylpyrrolidine-1-carbonyl)-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-(2-methyl-3-phenylpyrrolidine-1-carbonyl)-5-nitrobenzoic acid
PubChem CID119186866
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name3-(2-methyl-3-phenylpyrrolidine-1-carbonyl)-5-nitrobenzoic acid
SMILESCC1C(c2ccccc2)CCN1C(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H18N2O5/c1-12-17(13-5-3-2-4-6-13)7-8-20(12)18(22)14-9-15(19(23)24)11-16(10-14)21(25)26/h2-6,9-12,17H,7-8H2,1H3,(H,23,24)
InChIKeyOTEJMSNFZQWXOS-UHFFFAOYSA-N
XLogP3.31
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.31
H-Bond Donors ≤ 51
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

[(2R,3R)-2-methyl-3-phenylpyrrolidin-1-yl]-(5-nitro-1H-indazol-3-yl)methanone
CID 96534646
(3-chlorophenyl)-[(2S,3R)-2-methyl-3-phenylpyrrolidin-1-yl]methanone
CID 95974609
3-(2,6-dimethylpiperidine-1-carbonyl)-5-nitrobenzoic acid
CID 119179176
[3-(2-methylpiperidine-1-carbonyl)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 5008991
(2-methyl-3-phenylpyrrolidin-1-yl)-pyridin-3-ylmethanone
CID 110868702
3-nitro-5-(2-propan-2-ylpiperidine-1-carbonyl)benzoic acid
CID 119185456
3-(4-methyl-4-phenylpiperidine-1-carbonyl)-5-nitrobenzoic acid
CID 120549983
2-[3-(2-methyl-3-phenylpyrrolidine-1-carbonyl)phenoxy]acetic acid
CID 119186874
6-(2-methyl-3-phenylpyrrolidine-1-carbonyl)pyridine-2-carboxylic acid
CID 119186871
(2,3-dimethylaziridin-1-yl)-(3,5-dinitrophenyl)methanone
CID 78167756
3-[2-(diethylcarbamoyl)pyrrolidine-1-carbonyl]-5-nitrobenzoic acid
CID 119182636
2-methyl-1-(3-nitrobenzoyl)piperidine-4-carboxylic acid
CID 106741869

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-3-phenylpyrrolidine-1-carbonyl)-5-nitrobenzoic acid?
The IUPAC name of 3-(2-methyl-3-phenylpyrrolidine-1-carbonyl)-5-nitrobenzoic acid (CID 119186866) is 3-(2-methyl-3-phenylpyrrolidine-1-carbonyl)-5-nitrobenzoic acid.
What is the SMILES notation for 3-(2-methyl-3-phenylpyrrolidine-1-carbonyl)-5-nitrobenzoic acid?
The canonical SMILES for 3-(2-methyl-3-phenylpyrrolidine-1-carbonyl)-5-nitrobenzoic acid is CC1C(c2ccccc2)CCN1C(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(2-methyl-3-phenylpyrrolidine-1-carbonyl)-5-nitrobenzoic acid?
The InChIKey is OTEJMSNFZQWXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-12-17(13-5-3-2-4-6-13)7-8-20(12)18(22)14-9-15(19(23)24)11-16(10-14)21(25)26/h2-6,9-12,17H,7-8H2,1H3,(H,23,24).
What are the key properties of 3-(2-methyl-3-phenylpyrrolidine-1-carbonyl)-5-nitrobenzoic acid?
3-(2-methyl-3-phenylpyrrolidine-1-carbonyl)-5-nitrobenzoic acid has a molecular weight of 354.36 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-3-phenylpyrrolidine-1-carbonyl)-5-nitrobenzoic acid is sourced from PubChem (CID 119186866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).