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

C12H14N2O4 — CID 55166924

IUPAC3-methyl-1-(3-nitrophenyl)pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C12H14N2O4/c1-12(11(15)16)5-6-13(8-12)9-3-2-4-10(7-9)14(17)18/h2-4,7H,5-6,8H2,1H3,(H,15,16)
InChIKeyACBRXBJJPZTCDQ-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.90
Rot. Bonds3

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

3-methyl-1-(3-nitrophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 55166924) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 3-methyl-1-(3-nitrophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(3-nitrophenyl)pyrrolidine-3-carboxylic acid
PubChem CID55166924
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name3-methyl-1-(3-nitrophenyl)pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(c2cccc([N+](=O)[O-])c2)C1
InChIInChI=1S/C12H14N2O4/c1-12(11(15)16)5-6-13(8-12)9-3-2-4-10(7-9)14(17)18/h2-4,7H,5-6,8H2,1H3,(H,15,16)
InChIKeyACBRXBJJPZTCDQ-UHFFFAOYSA-N
XLogP1.90
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.90
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)pyrrolidine-3-carboxylic acid
CID 63142915
1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63670398
3-methyl-1-[1-(3-nitrophenyl)pyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119256743
3-methyl-1-[(3-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63145879
3-methyl-1-[1-(3-nitrophenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119256204
N,4-dimethyl-1-(3-nitrophenyl)piperidin-4-amine
CID 113283121
3-methyl-1-(5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid
CID 63147135
1-[2-(difluoromethyl)-4-nitrophenyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63749008
3-methyl-1-(3-nitrobenzoyl)piperidine-3-carboxylic acid
CID 63133702
1-(3-nitrophenyl)pyrrolidine
CID 698267
1-(3-nitrophenyl)azetidine
CID 58663764
3-methyl-1-(4-methyl-3-nitrophenyl)piperidine-3-carboxylic acid
CID 63135576

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-nitrophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-(3-nitrophenyl)pyrrolidine-3-carboxylic acid (CID 55166924) is 3-methyl-1-(3-nitrophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(3-nitrophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-(3-nitrophenyl)pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(c2cccc([N+](=O)[O-])c2)C1.
What is the InChIKey of 3-methyl-1-(3-nitrophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ACBRXBJJPZTCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-12(11(15)16)5-6-13(8-12)9-3-2-4-10(7-9)14(17)18/h2-4,7H,5-6,8H2,1H3,(H,15,16).
What are the key properties of 3-methyl-1-(3-nitrophenyl)pyrrolidine-3-carboxylic acid?
3-methyl-1-(3-nitrophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 250.25 g/mol, XLogP of 1.90, 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-nitrophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55166924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).