methyl 1-(6-methyl-5-nitro-2-pyridinyl)piperidine-3-carboxylate

C13H17N3O4 — CID 80711750

IUPACmethyl 1-(6-methyl-5-nitro-2-pyridinyl)piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(c2ccc([N+](=O)[O-])c(C)n2)C1
InChIInChI=1S/C13H17N3O4/c1-9-11(16(18)19)5-6-12(14-9)15-7-3-4-10(8-15)13(17)20-2/h5-6,10H,3-4,7-8H2,1-2H3
InChIKeyQSEQQDPWEJXSQG-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.69
Rot. Bonds3

About methyl 1-(6-methyl-5-nitro-2-pyridinyl)piperidine-3-carboxylate

methyl 1-(6-methyl-5-nitro-2-pyridinyl)piperidine-3-carboxylate (PubChem CID 80711750) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is methyl 1-(6-methyl-5-nitro-2-pyridinyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(6-methyl-5-nitro-2-pyridinyl)piperidine-3-carboxylate
PubChem CID80711750
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Namemethyl 1-(6-methyl-5-nitro-2-pyridinyl)piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(c2ccc([N+](=O)[O-])c(C)n2)C1
InChIInChI=1S/C13H17N3O4/c1-9-11(16(18)19)5-6-12(14-9)15-7-3-4-10(8-15)13(17)20-2/h5-6,10H,3-4,7-8H2,1-2H3
InChIKeyQSEQQDPWEJXSQG-UHFFFAOYSA-N
XLogP1.69
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.69
H-Bond Donors ≤ 50
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

methyl 1-(6-methylpyridazin-3-yl)piperidine-3-carboxylate
CID 116972483
methyl (3S)-1-[5-(hydroxymethyl)-2-nitrophenyl]piperidine-3-carboxylate
CID 133438070
1-(6-amino-5-nitro-2-pyridinyl)-N-methylpiperidine-3-carboxamide
CID 103198490
methyl 1-(5-chloro-2-methyl-4-nitrophenyl)piperidine-3-carboxylate
CID 115556262
methyl 1-(6-methoxy-2-pyridinyl)piperidine-3-carboxylate
CID 113331246
methyl 6-(3-ethoxycarbonylpiperidin-1-yl)-2-methylpyridine-3-carboxylate
CID 133391396
methyl 1-(3-methyl-4-nitrophenyl)pyrrolidine-3-carboxylate
CID 112731130
methyl 1-[6-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate
CID 115538400
methyl (3S)-1-pyridin-2-ylpiperidine-3-carboxylate
CID 133326705
methyl 6-[(3R)-3-aminopiperidin-1-yl]-2-methylpyridine-3-carboxylate
CID 102986351
methyl (3S)-1-(3-methylquinoxalin-2-yl)piperidine-3-carboxylate
CID 133326631
methyl 1-(5-nitro-1,3-thiazol-2-yl)piperidine-3-carboxylate
CID 102771809

Frequently Asked Questions

What is the IUPAC name of methyl 1-(6-methyl-5-nitro-2-pyridinyl)piperidine-3-carboxylate?
The IUPAC name of methyl 1-(6-methyl-5-nitro-2-pyridinyl)piperidine-3-carboxylate (CID 80711750) is methyl 1-(6-methyl-5-nitro-2-pyridinyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-(6-methyl-5-nitro-2-pyridinyl)piperidine-3-carboxylate?
The canonical SMILES for methyl 1-(6-methyl-5-nitro-2-pyridinyl)piperidine-3-carboxylate is COC(=O)C1CCCN(c2ccc([N+](=O)[O-])c(C)n2)C1.
What is the InChIKey of methyl 1-(6-methyl-5-nitro-2-pyridinyl)piperidine-3-carboxylate?
The InChIKey is QSEQQDPWEJXSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-9-11(16(18)19)5-6-12(14-9)15-7-3-4-10(8-15)13(17)20-2/h5-6,10H,3-4,7-8H2,1-2H3.
What are the key properties of methyl 1-(6-methyl-5-nitro-2-pyridinyl)piperidine-3-carboxylate?
methyl 1-(6-methyl-5-nitro-2-pyridinyl)piperidine-3-carboxylate has a molecular weight of 279.30 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(6-methyl-5-nitro-2-pyridinyl)piperidine-3-carboxylate is sourced from PubChem (CID 80711750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).