butyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate

C11H19NO2 — CID 21666

IUPACbutyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCCCOC(=O)C1=CCCN(C)C1
InChIInChI=1S/C11H19NO2/c1-3-4-8-14-11(13)10-6-5-7-12(2)9-10/h6H,3-5,7-9H2,1-2H3
InChIKeyFPSVFGKQHLLPOQ-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.59
Rot. Bonds4

About butyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate

butyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 21666) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is butyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Namebutyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID21666
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Namebutyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCCCOC(=O)C1=CCCN(C)C1
InChIInChI=1S/C11H19NO2/c1-3-4-8-14-11(13)10-6-5-7-12(2)9-10/h6H,3-5,7-9H2,1-2H3
InChIKeyFPSVFGKQHLLPOQ-UHFFFAOYSA-N
XLogP1.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of butyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 21666) is butyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for butyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for butyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate is CCCCOC(=O)C1=CCCN(C)C1.
What is the InChIKey of butyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is FPSVFGKQHLLPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-3-4-8-14-11(13)10-6-5-7-12(2)9-10/h6H,3-5,7-9H2,1-2H3.
What are the key properties of butyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate?
butyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 197.28 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 21666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).