1-(3-carbamoyl-5-nitro-2-pyridinyl)-3-methylpyrrolidine-2-carboxylic acid

C12H14N4O5 — CID 102776402

IUPAC1-(3-carbamoyl-5-nitro-2-pyridinyl)-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(c2ncc([N+](=O)[O-])cc2C(N)=O)C1C(=O)O
InChIInChI=1S/C12H14N4O5/c1-6-2-3-15(9(6)12(18)19)11-8(10(13)17)4-7(5-14-11)16(20)21/h4-6,9H,2-3H2,1H3,(H2,13,17)(H,18,19)
InChIKeyHUHBQASNRDKASY-UHFFFAOYSA-N
MW294.27 g/mol
LogP0.39
Rot. Bonds4

About 1-(3-carbamoyl-5-nitro-2-pyridinyl)-3-methylpyrrolidine-2-carboxylic acid

1-(3-carbamoyl-5-nitro-2-pyridinyl)-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 102776402) has the molecular formula C12H14N4O5 and a molecular weight of 294.27 g/mol. Its IUPAC name is 1-(3-carbamoyl-5-nitro-2-pyridinyl)-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-carbamoyl-5-nitro-2-pyridinyl)-3-methylpyrrolidine-2-carboxylic acid
PubChem CID102776402
Molecular FormulaC12H14N4O5
Molecular Weight294.27 g/mol
Exact Mass294.10
IUPAC Name1-(3-carbamoyl-5-nitro-2-pyridinyl)-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(c2ncc([N+](=O)[O-])cc2C(N)=O)C1C(=O)O
InChIInChI=1S/C12H14N4O5/c1-6-2-3-15(9(6)12(18)19)11-8(10(13)17)4-7(5-14-11)16(20)21/h4-6,9H,2-3H2,1H3,(H2,13,17)(H,18,19)
InChIKeyHUHBQASNRDKASY-UHFFFAOYSA-N
XLogP0.39
TPSA139.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3-carbamoyl-5-nitro-2-pyridinyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79371889
2-(2-methylpiperazin-1-yl)-5-nitropyridine-3-carboxamide
CID 55104538
1-(5-chloro-3-nitro-2-pyridinyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102776578
2-[4-(2-methylpropyl)piperidin-1-yl]-5-nitropyridine-3-carboxamide
CID 133363039
2-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-nitropyridine-3-carboxamide
CID 133344472
N'-hydroxy-2-(4-methylpiperidin-1-yl)-5-nitropyridine-3-carboximidamide
CID 76934954
2-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]-5-nitropyridine-3-carboxamide
CID 133280056
2-(2-methyl-6-phenylmorpholin-4-yl)-5-nitropyridine-3-carboxamide
CID 133274548
2-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-5-nitropyridine-3-carboxamide
CID 133344317
2-[4-(3-amino-1H-pyrazol-5-yl)piperidin-1-yl]-5-nitropyridine-3-carboxamide
CID 133349682
1-(2-bromo-4-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102776497
2-[4-(3-methoxyphenyl)piperidin-1-yl]-5-nitropyridine-3-carboxamide
CID 133279381

Frequently Asked Questions

What is the IUPAC name of 1-(3-carbamoyl-5-nitro-2-pyridinyl)-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3-carbamoyl-5-nitro-2-pyridinyl)-3-methylpyrrolidine-2-carboxylic acid (CID 102776402) is 1-(3-carbamoyl-5-nitro-2-pyridinyl)-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-carbamoyl-5-nitro-2-pyridinyl)-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3-carbamoyl-5-nitro-2-pyridinyl)-3-methylpyrrolidine-2-carboxylic acid is CC1CCN(c2ncc([N+](=O)[O-])cc2C(N)=O)C1C(=O)O.
What is the InChIKey of 1-(3-carbamoyl-5-nitro-2-pyridinyl)-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is HUHBQASNRDKASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O5/c1-6-2-3-15(9(6)12(18)19)11-8(10(13)17)4-7(5-14-11)16(20)21/h4-6,9H,2-3H2,1H3,(H2,13,17)(H,18,19).
What are the key properties of 1-(3-carbamoyl-5-nitro-2-pyridinyl)-3-methylpyrrolidine-2-carboxylic acid?
1-(3-carbamoyl-5-nitro-2-pyridinyl)-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 294.27 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carbamoyl-5-nitro-2-pyridinyl)-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102776402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).