butyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate

C11H19NO2 — CID 70323012

IUPACbutyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCCCOC(=O)N1CC=C(C)CC1
InChIInChI=1S/C11H19NO2/c1-3-4-9-14-11(13)12-7-5-10(2)6-8-12/h5H,3-4,6-9H2,1-2H3
InChIKeyZKVDFAXTIBTJRE-UHFFFAOYSA-N
MW197.28 g/mol
LogP2.58
Rot. Bonds3

About butyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate

butyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 70323012) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is butyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID70323012
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Namebutyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCCCOC(=O)N1CC=C(C)CC1
InChIInChI=1S/C11H19NO2/c1-3-4-9-14-11(13)12-7-5-10(2)6-8-12/h5H,3-4,6-9H2,1-2H3
InChIKeyZKVDFAXTIBTJRE-UHFFFAOYSA-N
XLogP2.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of butyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 70323012) is butyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for butyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for butyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is CCCCOC(=O)N1CC=C(C)CC1.
What is the InChIKey of butyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is ZKVDFAXTIBTJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-3-4-9-14-11(13)12-7-5-10(2)6-8-12/h5H,3-4,6-9H2,1-2H3.
What are the key properties of butyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate?
butyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 197.28 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 70323012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).