3-methyl-1-(5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid

C11H13N3O4 — CID 63147135

IUPAC3-methyl-1-(5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(c2ccc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C11H13N3O4/c1-11(10(15)16)4-5-13(7-11)9-3-2-8(6-12-9)14(17)18/h2-3,6H,4-5,7H2,1H3,(H,15,16)
InChIKeyJGEAGVUHJBKFAD-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.29
Rot. Bonds3

About 3-methyl-1-(5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid

3-methyl-1-(5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid (PubChem CID 63147135) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is 3-methyl-1-(5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid
PubChem CID63147135
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name3-methyl-1-(5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(c2ccc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C11H13N3O4/c1-11(10(15)16)4-5-13(7-11)9-3-2-8(6-12-9)14(17)18/h2-3,6H,4-5,7H2,1H3,(H,15,16)
InChIKeyJGEAGVUHJBKFAD-UHFFFAOYSA-N
XLogP1.29
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.29
H-Bond Donors ≤ 51
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

5-(3-carboxy-3-methylpyrrolidin-1-yl)pyrazine-2-carboxylic acid
CID 122052353
1-[5-[di(propan-2-yl)sulfamoyl]-2-pyridinyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122052361
4,4-dimethyl-1-(5-nitro-2-pyridinyl)azepane
CID 133323311
1-(3-cyano-5-nitro-2-pyridinyl)-4-methylpiperidine-4-carboxylic acid
CID 63124058
1-[5-(difluoromethoxy)-2-pyridinyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122052517
3-methyl-1-(3-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 55166924
4-(3,5-dimethoxyphenyl)-1-(5-nitro-2-pyridinyl)piperidin-4-ol
CID 133362520
1-(5-nitro-2-pyridinyl)-4-piperidin-1-ylpiperidine-4-carboxamide
CID 3165093
1-[2-(difluoromethyl)-4-nitrophenyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63749008
3-(5-nitro-2-pyridinyl)-3,9-diazaspiro[5.5]undecane
CID 71302762
2,2-difluoro-7-(5-nitro-2-pyridinyl)-7-azaspiro[3.5]nonane
CID 118275346
2-ethyl-1-(5-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 83076066

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-(5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid (CID 63147135) is 3-methyl-1-(5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-(5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(c2ccc([N+](=O)[O-])cn2)C1.
What is the InChIKey of 3-methyl-1-(5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JGEAGVUHJBKFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-11(10(15)16)4-5-13(7-11)9-3-2-8(6-12-9)14(17)18/h2-3,6H,4-5,7H2,1H3,(H,15,16).
What are the key properties of 3-methyl-1-(5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid?
3-methyl-1-(5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid has a molecular weight of 251.24 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63147135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).