tert-butyl 3-fluoro-5-propan-2-ylpyridine-4-carboxylate

C13H18FNO2 — CID 86716830

IUPACtert-butyl 3-fluoro-5-propan-2-ylpyridine-4-carboxylate
SMILESCC(C)c1cncc(F)c1C(=O)OC(C)(C)C
InChIInChI=1S/C13H18FNO2/c1-8(2)9-6-15-7-10(14)11(9)12(16)17-13(3,4)5/h6-8H,1-5H3
InChIKeyKLTOPIYXUSUEIH-UHFFFAOYSA-N
MW239.29 g/mol
LogP3.30
Rot. Bonds2

About tert-butyl 3-fluoro-5-propan-2-ylpyridine-4-carboxylate

tert-butyl 3-fluoro-5-propan-2-ylpyridine-4-carboxylate (PubChem CID 86716830) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is tert-butyl 3-fluoro-5-propan-2-ylpyridine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-5-propan-2-ylpyridine-4-carboxylate
PubChem CID86716830
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Nametert-butyl 3-fluoro-5-propan-2-ylpyridine-4-carboxylate
SMILESCC(C)c1cncc(F)c1C(=O)OC(C)(C)C
InChIInChI=1S/C13H18FNO2/c1-8(2)9-6-15-7-10(14)11(9)12(16)17-13(3,4)5/h6-8H,1-5H3
InChIKeyKLTOPIYXUSUEIH-UHFFFAOYSA-N
XLogP3.30
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-fluoro-4-(methoxymethyl)-2,6-di(propan-2-yl)benzoate
CID 137443720
3-(difluoromethyl)-5-fluoropyridine-4-carboxylic acid
CID 130096484
N-(3-fluoro-5-propan-2-yl-4-pyridinyl)-2-methoxyacetamide
CID 148558430
tert-butyl 3-fluoro-6-iodo-2-methylbenzoate
CID 170756952
tert-butyl 5-propan-2-ylpyridine-2-carboxylate
CID 133061148
tert-butyl 4-fluoro-1-[(1R)-1-phenylethyl]pyrazole-5-carboxylate
CID 167321561
tert-butyl 5-(1-fluoroethyl)pyrazine-2-carboxylate
CID 118983845
tert-butyl 4-amino-2-fluoropyridine-3-carboxylate
CID 133062943
tert-butyl 5-methyl-4-propan-2-ylpyrazole-1-carboxylate
CID 165371899
tert-butyl 2,3,4,5,6-pentamethylbenzoate
CID 22996594
CID 90084192
CID 90084192
tert-butyl 6-fluoropyridine-3-carboxylate
CID 66756622

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-5-propan-2-ylpyridine-4-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-5-propan-2-ylpyridine-4-carboxylate (CID 86716830) is tert-butyl 3-fluoro-5-propan-2-ylpyridine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-5-propan-2-ylpyridine-4-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-5-propan-2-ylpyridine-4-carboxylate is CC(C)c1cncc(F)c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-fluoro-5-propan-2-ylpyridine-4-carboxylate?
The InChIKey is KLTOPIYXUSUEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-8(2)9-6-15-7-10(14)11(9)12(16)17-13(3,4)5/h6-8H,1-5H3.
What are the key properties of tert-butyl 3-fluoro-5-propan-2-ylpyridine-4-carboxylate?
tert-butyl 3-fluoro-5-propan-2-ylpyridine-4-carboxylate has a molecular weight of 239.29 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-5-propan-2-ylpyridine-4-carboxylate is sourced from PubChem (CID 86716830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).