tert-butyl 4-butan-2-yl-4H-pyridine-1-carboxylate

C14H23NO2 — CID 11379386

IUPACtert-butyl 4-butan-2-yl-4H-pyridine-1-carboxylate
SMILESCCC(C)C1C=CN(C(=O)OC(C)(C)C)C=C1
InChIInChI=1S/C14H23NO2/c1-6-11(2)12-7-9-15(10-8-12)13(16)17-14(3,4)5/h7-12H,6H2,1-5H3
InChIKeyRIWOCIQTRGKRSN-UHFFFAOYSA-N
MW237.34 g/mol
LogP3.93
Rot. Bonds2

About tert-butyl 4-butan-2-yl-4H-pyridine-1-carboxylate

tert-butyl 4-butan-2-yl-4H-pyridine-1-carboxylate (PubChem CID 11379386) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is tert-butyl 4-butan-2-yl-4H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-butan-2-yl-4H-pyridine-1-carboxylate
PubChem CID11379386
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Nametert-butyl 4-butan-2-yl-4H-pyridine-1-carboxylate
SMILESCCC(C)C1C=CN(C(=O)OC(C)(C)C)C=C1
InChIInChI=1S/C14H23NO2/c1-6-11(2)12-7-9-15(10-8-12)13(16)17-14(3,4)5/h7-12H,6H2,1-5H3
InChIKeyRIWOCIQTRGKRSN-UHFFFAOYSA-N
XLogP3.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-butyl-1(4H)-pyridinecarboxylate
CID 12853361
tert-butyl 4-ethyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 14868070
methyl 3-methyl-4-propyl-4H-pyridine-1-carboxylate
CID 59252735
Tert-butyl 3-methyl-4-methylidenepyridine-1-carboxylate
CID 89173695
ethyl 4-isopropyl-3-methylpyridine-1(4H)-carboxylate
CID 90317966
tert-butyl (3S)-3,5-dimethyl-2,3,4,5-tetrahydroazepine-1-carboxylate
CID 167291754
tert-butyl 3-methyl-3,4-dihydropyridine-1(2H)-carboxylate
CID 172992714
Lithium tert-butyl 4-butyl-2,4-dihydropyridin-2-ide-1-carboxylate
CID 10538186
tert-butyl 4-butyl-1(4H)-pyridinecarboxylate
CID 10538187
Lithium tert-butyl 4-methyl-2,4-dihydropyridin-2-ide-1-carboxylate
CID 10798120
tert-butyl 4-methyl-4H-pyridine-1-carboxylate
CID 10798121
ethyl 4-butyl-1(4H)-pyridinecarboxylate
CID 12885280

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-butan-2-yl-4H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-butan-2-yl-4H-pyridine-1-carboxylate (CID 11379386) is tert-butyl 4-butan-2-yl-4H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-butan-2-yl-4H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-butan-2-yl-4H-pyridine-1-carboxylate is CCC(C)C1C=CN(C(=O)OC(C)(C)C)C=C1.
What is the InChIKey of tert-butyl 4-butan-2-yl-4H-pyridine-1-carboxylate?
The InChIKey is RIWOCIQTRGKRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-6-11(2)12-7-9-15(10-8-12)13(16)17-14(3,4)5/h7-12H,6H2,1-5H3.
What are the key properties of tert-butyl 4-butan-2-yl-4H-pyridine-1-carboxylate?
tert-butyl 4-butan-2-yl-4H-pyridine-1-carboxylate has a molecular weight of 237.34 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-butan-2-yl-4H-pyridine-1-carboxylate is sourced from PubChem (CID 11379386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).