methyl 4-butyl-4H-pyridine-1-carboxylate

C11H17NO2 — CID 12853361

IUPACmethyl 4-butyl-4H-pyridine-1-carboxylate
SMILESCCCCC1C=CN(C(=O)OC)C=C1
InChIInChI=1S/C11H17NO2/c1-3-4-5-10-6-8-12(9-7-10)11(13)14-2/h6-10H,3-5H2,1-2H3
InChIKeyPLZJJGUPNLOTTQ-UHFFFAOYSA-N
MW195.26 g/mol
LogP2.90
Rot. Bonds3

About methyl 4-butyl-4H-pyridine-1-carboxylate

methyl 4-butyl-4H-pyridine-1-carboxylate (PubChem CID 12853361) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is methyl 4-butyl-4H-pyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-butyl-4H-pyridine-1-carboxylate
PubChem CID12853361
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Namemethyl 4-butyl-4H-pyridine-1-carboxylate
SMILESCCCCC1C=CN(C(=O)OC)C=C1
InChIInChI=1S/C11H17NO2/c1-3-4-5-10-6-8-12(9-7-10)11(13)14-2/h6-10H,3-5H2,1-2H3
InChIKeyPLZJJGUPNLOTTQ-UHFFFAOYSA-N
XLogP2.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-methyl-4H-pyridine-1-carboxylate
CID 12220932
methyl 4-ethyl-4H-pyridine-1-carboxylate
CID 12853362
methyl 4-prop-2-enyl-4H-pyridine-1-carboxylate
CID 13382555
methyl 3-methyl-4-prop-2-enyl-4H-pyridine-1-carboxylate
CID 86116559
ethyl 4-pentyl-4H-pyridine-1-carboxylate
CID 13418206
methyl 3-methyl-4-propyl-4H-pyridine-1-carboxylate
CID 59252735
ethyl 4-isopropyl-3-methylpyridine-1(4H)-carboxylate
CID 90317966
Lithium tert-butyl 4-butyl-2,4-dihydropyridin-2-ide-1-carboxylate
CID 10538186
tert-butyl 4-butyl-1(4H)-pyridinecarboxylate
CID 10538187
ethyl N-methyl-N-[(1E)-3-methylhexa-1,5-dienyl]carbamate
CID 10797991
tert-butyl 4-butan-2-yl-4H-pyridine-1-carboxylate
CID 11379386
methyl 4-(1-methoxycarbonyl-4H-pyridin-4-yl)-4H-pyridine-1-carboxylate
CID 12220919

Frequently Asked Questions

What is the IUPAC name of methyl 4-butyl-4H-pyridine-1-carboxylate?
The IUPAC name of methyl 4-butyl-4H-pyridine-1-carboxylate (CID 12853361) is methyl 4-butyl-4H-pyridine-1-carboxylate.
What is the SMILES notation for methyl 4-butyl-4H-pyridine-1-carboxylate?
The canonical SMILES for methyl 4-butyl-4H-pyridine-1-carboxylate is CCCCC1C=CN(C(=O)OC)C=C1.
What is the InChIKey of methyl 4-butyl-4H-pyridine-1-carboxylate?
The InChIKey is PLZJJGUPNLOTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-3-4-5-10-6-8-12(9-7-10)11(13)14-2/h6-10H,3-5H2,1-2H3.
What are the key properties of methyl 4-butyl-4H-pyridine-1-carboxylate?
methyl 4-butyl-4H-pyridine-1-carboxylate has a molecular weight of 195.26 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-butyl-4H-pyridine-1-carboxylate is sourced from PubChem (CID 12853361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).