3-methyl-1-(2-methyl-8-nitroquinolin-4-yl)pyrrolidine-3-carboxylic acid

C16H17N3O4 — CID 122052514

IUPAC3-methyl-1-(2-methyl-8-nitroquinolin-4-yl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(N2CCC(C)(C(=O)O)C2)c2cccc([N+](=O)[O-])c2n1
InChIInChI=1S/C16H17N3O4/c1-10-8-13(18-7-6-16(2,9-18)15(20)21)11-4-3-5-12(19(22)23)14(11)17-10/h3-5,8H,6-7,9H2,1-2H3,(H,20,21)
InChIKeyRZXHHDFNWMZJCV-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.75
Rot. Bonds3

About 3-methyl-1-(2-methyl-8-nitroquinolin-4-yl)pyrrolidine-3-carboxylic acid

3-methyl-1-(2-methyl-8-nitroquinolin-4-yl)pyrrolidine-3-carboxylic acid (PubChem CID 122052514) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 3-methyl-1-(2-methyl-8-nitroquinolin-4-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(2-methyl-8-nitroquinolin-4-yl)pyrrolidine-3-carboxylic acid
PubChem CID122052514
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name3-methyl-1-(2-methyl-8-nitroquinolin-4-yl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(N2CCC(C)(C(=O)O)C2)c2cccc([N+](=O)[O-])c2n1
InChIInChI=1S/C16H17N3O4/c1-10-8-13(18-7-6-16(2,9-18)15(20)21)11-4-3-5-12(19(22)23)14(11)17-10/h3-5,8H,6-7,9H2,1-2H3,(H,20,21)
InChIKeyRZXHHDFNWMZJCV-UHFFFAOYSA-N
XLogP2.75
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.75
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

1-(8-fluoro-2-methylquinolin-4-yl)-3-methylpyrrolidine-3-carboxylic acid
CID 122052496
2,2-dimethyl-4-(2-methyl-8-nitroquinolin-4-yl)morpholine
CID 133436658
1-(2-methyl-8-nitroquinolin-4-yl)azetidine-3-carboxylic acid
CID 122064463
1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]propan-1-one
CID 133437095
1-(2-methyl-8-nitroquinolin-4-yl)pyrrolidine-2-carboxylic acid
CID 122058826
methyl 1-(2-methyl-8-nitroquinolin-4-yl)piperidine-4-carboxylate
CID 75497619
2-(dimethylamino)-1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]ethanone
CID 133436628
2-methyl-1-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]propan-2-ol
CID 133437109
cyclohexyl-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone
CID 133436939
N,N-dimethyl-1-(2-methyl-8-nitroquinolin-4-yl)pyrrolidin-3-amine
CID 133437157
2-methyl-8-nitro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)quinoline
CID 133436763
furan-2-yl-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone
CID 133436195

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methyl-8-nitroquinolin-4-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-(2-methyl-8-nitroquinolin-4-yl)pyrrolidine-3-carboxylic acid (CID 122052514) is 3-methyl-1-(2-methyl-8-nitroquinolin-4-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(2-methyl-8-nitroquinolin-4-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-(2-methyl-8-nitroquinolin-4-yl)pyrrolidine-3-carboxylic acid is Cc1cc(N2CCC(C)(C(=O)O)C2)c2cccc([N+](=O)[O-])c2n1.
What is the InChIKey of 3-methyl-1-(2-methyl-8-nitroquinolin-4-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is RZXHHDFNWMZJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-10-8-13(18-7-6-16(2,9-18)15(20)21)11-4-3-5-12(19(22)23)14(11)17-10/h3-5,8H,6-7,9H2,1-2H3,(H,20,21).
What are the key properties of 3-methyl-1-(2-methyl-8-nitroquinolin-4-yl)pyrrolidine-3-carboxylic acid?
3-methyl-1-(2-methyl-8-nitroquinolin-4-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 315.33 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methyl-8-nitroquinolin-4-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122052514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).