5-methoxycarbonyl-2-pentyl-2H-pyridine-1-carboxylic acid

C13H19NO4 — CID 142929630

IUPAC5-methoxycarbonyl-2-pentyl-2H-pyridine-1-carboxylic acid
SMILESCCCCCC1C=CC(C(=O)OC)=CN1C(=O)O
InChIInChI=1S/C13H19NO4/c1-3-4-5-6-11-8-7-10(12(15)18-2)9-14(11)13(16)17/h7-9,11H,3-6H2,1-2H3,(H,16,17)
InChIKeyCPZBKEVPLSJZLZ-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.54
Rot. Bonds5

About 5-methoxycarbonyl-2-pentyl-2H-pyridine-1-carboxylic acid

5-methoxycarbonyl-2-pentyl-2H-pyridine-1-carboxylic acid (PubChem CID 142929630) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 5-methoxycarbonyl-2-pentyl-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name5-methoxycarbonyl-2-pentyl-2H-pyridine-1-carboxylic acid
PubChem CID142929630
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name5-methoxycarbonyl-2-pentyl-2H-pyridine-1-carboxylic acid
SMILESCCCCCC1C=CC(C(=O)OC)=CN1C(=O)O
InChIInChI=1S/C13H19NO4/c1-3-4-5-6-11-8-7-10(12(15)18-2)9-14(11)13(16)17/h7-9,11H,3-6H2,1-2H3,(H,16,17)
InChIKeyCPZBKEVPLSJZLZ-UHFFFAOYSA-N
XLogP2.54
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-hex-1-ynyl-2H-pyridine-1,5-dicarboxylate
CID 14066642
1-O-tert-butyl 5-O-methyl (2S)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2H-pyridine-1,5-dicarboxylate
CID 164671778
Methyl 1-cyclohexyl-6-oxo-1,6-dihydro-3-pyridinecarboxylate
CID 15946190
2-pentyl-2H-pyridine-1,5-dicarboxylic acid
CID 91565389
1-Heptan-2-yl-6-oxopyridine-3-carboxylic acid
CID 61728771
Dimethyl 6-methylpyridine-1,3(6H)-dicarboxylate
CID 71365674

Frequently Asked Questions

What is the IUPAC name of 5-methoxycarbonyl-2-pentyl-2H-pyridine-1-carboxylic acid?
The IUPAC name of 5-methoxycarbonyl-2-pentyl-2H-pyridine-1-carboxylic acid (CID 142929630) is 5-methoxycarbonyl-2-pentyl-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 5-methoxycarbonyl-2-pentyl-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 5-methoxycarbonyl-2-pentyl-2H-pyridine-1-carboxylic acid is CCCCCC1C=CC(C(=O)OC)=CN1C(=O)O.
What is the InChIKey of 5-methoxycarbonyl-2-pentyl-2H-pyridine-1-carboxylic acid?
The InChIKey is CPZBKEVPLSJZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-3-4-5-6-11-8-7-10(12(15)18-2)9-14(11)13(16)17/h7-9,11H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 5-methoxycarbonyl-2-pentyl-2H-pyridine-1-carboxylic acid?
5-methoxycarbonyl-2-pentyl-2H-pyridine-1-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxycarbonyl-2-pentyl-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 142929630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).