ethyl 1-butyl-2-methyl-4H-pyridine-3-carboxylate

C13H21NO2 — CID 135039627

IUPACethyl 1-butyl-2-methyl-4H-pyridine-3-carboxylate
SMILESCCCCN1C=CCC(C(=O)OCC)=C1C
InChIInChI=1S/C13H21NO2/c1-4-6-9-14-10-7-8-12(11(14)3)13(15)16-5-2/h7,10H,4-6,8-9H2,1-3H3
InChIKeyNHLQROMRPYDMFN-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.84
Rot. Bonds5

About ethyl 1-butyl-2-methyl-4H-pyridine-3-carboxylate

ethyl 1-butyl-2-methyl-4H-pyridine-3-carboxylate (PubChem CID 135039627) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is ethyl 1-butyl-2-methyl-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-butyl-2-methyl-4H-pyridine-3-carboxylate
PubChem CID135039627
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nameethyl 1-butyl-2-methyl-4H-pyridine-3-carboxylate
SMILESCCCCN1C=CCC(C(=O)OCC)=C1C
InChIInChI=1S/C13H21NO2/c1-4-6-9-14-10-7-8-12(11(14)3)13(15)16-5-2/h7,10H,4-6,8-9H2,1-3H3
InChIKeyNHLQROMRPYDMFN-UHFFFAOYSA-N
XLogP2.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-butyl-2-methyl-4H-pyridine-3-carboxylate?
The IUPAC name of ethyl 1-butyl-2-methyl-4H-pyridine-3-carboxylate (CID 135039627) is ethyl 1-butyl-2-methyl-4H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-butyl-2-methyl-4H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 1-butyl-2-methyl-4H-pyridine-3-carboxylate is CCCCN1C=CCC(C(=O)OCC)=C1C.
What is the InChIKey of ethyl 1-butyl-2-methyl-4H-pyridine-3-carboxylate?
The InChIKey is NHLQROMRPYDMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-4-6-9-14-10-7-8-12(11(14)3)13(15)16-5-2/h7,10H,4-6,8-9H2,1-3H3.
What are the key properties of ethyl 1-butyl-2-methyl-4H-pyridine-3-carboxylate?
ethyl 1-butyl-2-methyl-4H-pyridine-3-carboxylate has a molecular weight of 223.32 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-butyl-2-methyl-4H-pyridine-3-carboxylate is sourced from PubChem (CID 135039627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).