3-methyl-1-(3-nitrobenzoyl)pyrrolidine-3-carboxylic acid

C13H14N2O5 — CID 63142915

IUPAC3-methyl-1-(3-nitrobenzoyl)pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C13H14N2O5/c1-13(12(17)18)5-6-14(8-13)11(16)9-3-2-4-10(7-9)15(19)20/h2-4,7H,5-6,8H2,1H3,(H,17,18)
InChIKeyCPJQIHMISMKZIJ-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.53
Rot. Bonds3

About 3-methyl-1-(3-nitrobenzoyl)pyrrolidine-3-carboxylic acid

3-methyl-1-(3-nitrobenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 63142915) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is 3-methyl-1-(3-nitrobenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(3-nitrobenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID63142915
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name3-methyl-1-(3-nitrobenzoyl)pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C13H14N2O5/c1-13(12(17)18)5-6-14(8-13)11(16)9-3-2-4-10(7-9)15(19)20/h2-4,7H,5-6,8H2,1H3,(H,17,18)
InChIKeyCPJQIHMISMKZIJ-UHFFFAOYSA-N
XLogP1.53
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.53
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

3-methyl-1-(3-nitrobenzoyl)piperidine-3-carboxylic acid
CID 63133702
3-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63145879
(3S)-1-(3-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 95020177
3-methyl-1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119256743
3-methyl-1-(3-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 55166924
3-methyl-1-[1-(3-nitrophenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119256204
6-(3-nitrobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174572
1-(3,4-dimethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55166899
3-methyl-1-(5-nitro-2-propan-2-ylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120529403
(3S)-1-[3-(2-methoxyethoxy)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 125149673
(4-methylpiperidin-1-yl)-(3-nitrophenyl)methanone
CID 711512
1,5-diethyl-3,7-bis(3-nitrobenzoyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 1421177

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-nitrobenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-(3-nitrobenzoyl)pyrrolidine-3-carboxylic acid (CID 63142915) is 3-methyl-1-(3-nitrobenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(3-nitrobenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-(3-nitrobenzoyl)pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)c2cccc([N+](=O)[O-])c2)C1.
What is the InChIKey of 3-methyl-1-(3-nitrobenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is CPJQIHMISMKZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-13(12(17)18)5-6-14(8-13)11(16)9-3-2-4-10(7-9)15(19)20/h2-4,7H,5-6,8H2,1H3,(H,17,18).
What are the key properties of 3-methyl-1-(3-nitrobenzoyl)pyrrolidine-3-carboxylic acid?
3-methyl-1-(3-nitrobenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 278.26 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-nitrobenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63142915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).