2-[(3R)-3-fluoropyrrolidin-1-yl]-6-(methylamino)-5-nitropyridine-3-carboxylic acid

C11H13FN4O4 — CID 71099589

IUPAC2-[(3R)-3-fluoropyrrolidin-1-yl]-6-(methylamino)-5-nitropyridine-3-carboxylic acid
SMILESCNc1nc(N2CC[C@@H](F)C2)c(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13FN4O4/c1-13-9-8(16(19)20)4-7(11(17)18)10(14-9)15-3-2-6(12)5-15/h4,6H,2-3,5H2,1H3,(H,13,14)(H,17,18)/t6-/m1/s1
InChIKeyJKCYDXRIBNKOFV-ZCFIWIBFSA-N
MW284.25 g/mol
LogP1.28
Rot. Bonds4

About 2-[(3R)-3-fluoropyrrolidin-1-yl]-6-(methylamino)-5-nitropyridine-3-carboxylic acid

2-[(3R)-3-fluoropyrrolidin-1-yl]-6-(methylamino)-5-nitropyridine-3-carboxylic acid (PubChem CID 71099589) has the molecular formula C11H13FN4O4 and a molecular weight of 284.25 g/mol. Its IUPAC name is 2-[(3R)-3-fluoropyrrolidin-1-yl]-6-(methylamino)-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3R)-3-fluoropyrrolidin-1-yl]-6-(methylamino)-5-nitropyridine-3-carboxylic acid
PubChem CID71099589
Molecular FormulaC11H13FN4O4
Molecular Weight284.25 g/mol
Exact Mass284.09
IUPAC Name2-[(3R)-3-fluoropyrrolidin-1-yl]-6-(methylamino)-5-nitropyridine-3-carboxylic acid
SMILESCNc1nc(N2CC[C@@H](F)C2)c(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13FN4O4/c1-13-9-8(16(19)20)4-7(11(17)18)10(14-9)15-3-2-6(12)5-15/h4,6H,2-3,5H2,1H3,(H,13,14)(H,17,18)/t6-/m1/s1
InChIKeyJKCYDXRIBNKOFV-ZCFIWIBFSA-N
XLogP1.28
TPSA108.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.25
LogP ≤ 51.28
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

2-(4-fluoropiperidin-1-yl)-6-(methylamino)-5-nitropyridine-3-carboxylic acid
CID 67957701
6-[methyl-[4-(trifluoromethyl)cyclohexyl]amino]-5-nitro-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 123533202
2-[1-[6-(methylamino)-3-nitro-2-pyridinyl]pyrrolidin-3-yl]ethanol
CID 114802883
6-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methyl-5-nitropyridin-2-amine
CID 80844291
N-methyl-5-nitro-6-[4-(trifluoromethyl)piperidin-1-yl]pyridin-2-amine
CID 80829989
2-fluoro-5-(4-methylpiperidin-1-yl)-4-nitrobenzoic acid
CID 104699506
6-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitro-N-[4-(trifluoromethyl)cyclohexyl]-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide
CID 148614444
1-[6-(ethylamino)-3-nitro-2-pyridinyl]pyrrolidin-3-ol
CID 80823438
1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 23487046
(3S)-1-(3-chloro-4-nitrophenyl)-3-fluoropyrrolidine
CID 169450917
methyl 6-(3-methoxypyrrolidin-1-yl)-5-nitropyridine-2-carboxylate
CID 103534307
1-(6-hydrazinyl-3-nitro-2-pyridinyl)-N-methylpiperidine-3-carboxamide
CID 103198724

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-fluoropyrrolidin-1-yl]-6-(methylamino)-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 2-[(3R)-3-fluoropyrrolidin-1-yl]-6-(methylamino)-5-nitropyridine-3-carboxylic acid (CID 71099589) is 2-[(3R)-3-fluoropyrrolidin-1-yl]-6-(methylamino)-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(3R)-3-fluoropyrrolidin-1-yl]-6-(methylamino)-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 2-[(3R)-3-fluoropyrrolidin-1-yl]-6-(methylamino)-5-nitropyridine-3-carboxylic acid is CNc1nc(N2CC[C@@H](F)C2)c(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(3R)-3-fluoropyrrolidin-1-yl]-6-(methylamino)-5-nitropyridine-3-carboxylic acid?
The InChIKey is JKCYDXRIBNKOFV-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H13FN4O4/c1-13-9-8(16(19)20)4-7(11(17)18)10(14-9)15-3-2-6(12)5-15/h4,6H,2-3,5H2,1H3,(H,13,14)(H,17,18)/t6-/m1/s1.
What are the key properties of 2-[(3R)-3-fluoropyrrolidin-1-yl]-6-(methylamino)-5-nitropyridine-3-carboxylic acid?
2-[(3R)-3-fluoropyrrolidin-1-yl]-6-(methylamino)-5-nitropyridine-3-carboxylic acid has a molecular weight of 284.25 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-fluoropyrrolidin-1-yl]-6-(methylamino)-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 71099589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).