4-methyl-1-(4-methyl-3-nitro-2-pyridinyl)piperidine-2-carboxylic acid

C13H17N3O4 — CID 114422330

IUPAC4-methyl-1-(4-methyl-3-nitro-2-pyridinyl)piperidine-2-carboxylic acid
SMILESCc1ccnc(N2CCC(C)CC2C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c1-8-4-6-15(10(7-8)13(17)18)12-11(16(19)20)9(2)3-5-14-12/h3,5,8,10H,4,6-7H2,1-2H3,(H,17,18)
InChIKeyKQVQOINZEVZMOB-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.99
Rot. Bonds3

About 4-methyl-1-(4-methyl-3-nitro-2-pyridinyl)piperidine-2-carboxylic acid

4-methyl-1-(4-methyl-3-nitro-2-pyridinyl)piperidine-2-carboxylic acid (PubChem CID 114422330) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-methyl-1-(4-methyl-3-nitro-2-pyridinyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-(4-methyl-3-nitro-2-pyridinyl)piperidine-2-carboxylic acid
PubChem CID114422330
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name4-methyl-1-(4-methyl-3-nitro-2-pyridinyl)piperidine-2-carboxylic acid
SMILESCc1ccnc(N2CCC(C)CC2C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c1-8-4-6-15(10(7-8)13(17)18)12-11(16(19)20)9(2)3-5-14-12/h3,5,8,10H,4,6-7H2,1-2H3,(H,17,18)
InChIKeyKQVQOINZEVZMOB-UHFFFAOYSA-N
XLogP1.99
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.99
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

4-methyl-1-pyrimidin-4-ylpiperidine-2-carboxylic acid
CID 114422310
4-methyl-1-(3-nitrophenyl)piperidine-2-carboxylic acid
CID 114422221
1-(2,3-dimethyl-5-nitroimidazol-4-yl)-4-methylpiperidine-2-carboxylic acid
CID 103554699
4-methyl-1-pyrido[2,3-b]pyrazin-6-ylpiperidine-2-carboxylic acid
CID 114422197
1-(2-bromo-4-nitrophenyl)-4-methylpiperidine-2-carboxylic acid
CID 114422249
1-(5-chloro-2-nitrophenyl)-4-methylpiperidine-2-carboxylic acid
CID 114422384
methyl 2-hydroxy-2-[1-(4-methyl-3-nitro-2-pyridinyl)piperidin-4-yl]acetate
CID 133398941
1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-methylpiperidine-2-carboxylic acid
CID 114422339
1-(4-cyano-2-pyridinyl)-4-methylpiperidine-2-carboxylic acid
CID 114422351
4-methyl-1-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperidine-2-carboxylic acid
CID 114422311
3-[methyl-[1-(4-methyl-3-nitro-2-pyridinyl)piperidin-4-yl]amino]propan-1-ol
CID 133315438
(3S)-3-[4-(4-methyl-3-nitro-2-pyridinyl)piperazin-1-yl]-1-phenylpyrrolidin-2-one
CID 99808444

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(4-methyl-3-nitro-2-pyridinyl)piperidine-2-carboxylic acid?
The IUPAC name of 4-methyl-1-(4-methyl-3-nitro-2-pyridinyl)piperidine-2-carboxylic acid (CID 114422330) is 4-methyl-1-(4-methyl-3-nitro-2-pyridinyl)piperidine-2-carboxylic acid.
What is the SMILES notation for 4-methyl-1-(4-methyl-3-nitro-2-pyridinyl)piperidine-2-carboxylic acid?
The canonical SMILES for 4-methyl-1-(4-methyl-3-nitro-2-pyridinyl)piperidine-2-carboxylic acid is Cc1ccnc(N2CCC(C)CC2C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 4-methyl-1-(4-methyl-3-nitro-2-pyridinyl)piperidine-2-carboxylic acid?
The InChIKey is KQVQOINZEVZMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-8-4-6-15(10(7-8)13(17)18)12-11(16(19)20)9(2)3-5-14-12/h3,5,8,10H,4,6-7H2,1-2H3,(H,17,18).
What are the key properties of 4-methyl-1-(4-methyl-3-nitro-2-pyridinyl)piperidine-2-carboxylic acid?
4-methyl-1-(4-methyl-3-nitro-2-pyridinyl)piperidine-2-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(4-methyl-3-nitro-2-pyridinyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 114422330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).