tert-butyl 6-(4-hydroxybutyl)pyridine-3-carboxylate

C14H21NO3 — CID 135261986

IUPACtert-butyl 6-(4-hydroxybutyl)pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(CCCCO)nc1
InChIInChI=1S/C14H21NO3/c1-14(2,3)18-13(17)11-7-8-12(15-10-11)6-4-5-9-16/h7-8,10,16H,4-6,9H2,1-3H3
InChIKeyFMQLUSXSFIKTPW-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.35
Rot. Bonds5

About tert-butyl 6-(4-hydroxybutyl)pyridine-3-carboxylate

tert-butyl 6-(4-hydroxybutyl)pyridine-3-carboxylate (PubChem CID 135261986) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is tert-butyl 6-(4-hydroxybutyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(4-hydroxybutyl)pyridine-3-carboxylate
PubChem CID135261986
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nametert-butyl 6-(4-hydroxybutyl)pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(CCCCO)nc1
InChIInChI=1S/C14H21NO3/c1-14(2,3)18-13(17)11-7-8-12(15-10-11)6-4-5-9-16/h7-8,10,16H,4-6,9H2,1-3H3
InChIKeyFMQLUSXSFIKTPW-UHFFFAOYSA-N
XLogP2.35
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 6-(aminomethyl)pyridine-3-carboxylate;2,2,2-trifluoroacetic acid
CID 139026838
tert-butyl 6-fluoropyridine-3-carboxylate
CID 66756622
methyl 6-(3-aminopropyl)pyridine-3-carboxylate
CID 57039015
methyl 6-[[5-hydroxypentyl(methyl)amino]methyl]pyridine-3-carboxylate
CID 107200733
tert-butyl 4-(6-hydroxyhex-1-ynyl)benzoate
CID 134414296
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 4-(hydroxymethyl)benzoate
CID 14760326
methyl 6-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-pyridinyl]oxymethyl]pyridine-3-carboxylate
CID 170080472
tert-butyl 4-(5-hydroxypentyl)-2-(trifluoromethyl)pyrimidine-5-carboxylate
CID 166524508
tert-butyl N-(6-hexyl-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 15457951
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
CID 70169590
N-methoxy-N-methyl-6-propylpyridine-3-carboxamide
CID 118255839

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(4-hydroxybutyl)pyridine-3-carboxylate?
The IUPAC name of tert-butyl 6-(4-hydroxybutyl)pyridine-3-carboxylate (CID 135261986) is tert-butyl 6-(4-hydroxybutyl)pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 6-(4-hydroxybutyl)pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 6-(4-hydroxybutyl)pyridine-3-carboxylate is CC(C)(C)OC(=O)c1ccc(CCCCO)nc1.
What is the InChIKey of tert-butyl 6-(4-hydroxybutyl)pyridine-3-carboxylate?
The InChIKey is FMQLUSXSFIKTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-14(2,3)18-13(17)11-7-8-12(15-10-11)6-4-5-9-16/h7-8,10,16H,4-6,9H2,1-3H3.
What are the key properties of tert-butyl 6-(4-hydroxybutyl)pyridine-3-carboxylate?
tert-butyl 6-(4-hydroxybutyl)pyridine-3-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(4-hydroxybutyl)pyridine-3-carboxylate is sourced from PubChem (CID 135261986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).