4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid

C17H22FNO4 — CID 83855966

IUPAC4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(C(=O)O)cc2)C(F)C1
InChIInChI=1S/C17H22FNO4/c1-17(2,3)23-16(22)19-9-8-13(14(18)10-19)11-4-6-12(7-5-11)15(20)21/h4-7,13-14H,8-10H2,1-3H3,(H,20,21)
InChIKeyQZLZLYOKGGIXEG-UHFFFAOYSA-N
MW323.36 g/mol
LogP3.45
Rot. Bonds2

About 4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid

4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid (PubChem CID 83855966) has the molecular formula C17H22FNO4 and a molecular weight of 323.36 g/mol. Its IUPAC name is 4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
PubChem CID83855966
Molecular FormulaC17H22FNO4
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Name4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(C(=O)O)cc2)C(F)C1
InChIInChI=1S/C17H22FNO4/c1-17(2,3)23-16(22)19-9-8-13(14(18)10-19)11-4-6-12(7-5-11)15(20)21/h4-7,13-14H,8-10H2,1-3H3,(H,20,21)
InChIKeyQZLZLYOKGGIXEG-UHFFFAOYSA-N
XLogP3.45
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (4S)-3-fluoro-4-(4-hydroxyphenyl)piperidine-1-carboxylate;ethane
CID 144885917
tert-butyl (3S,4R)-4-(4-butoxyphenyl)-3-fluoropiperidine-1-carboxylate
CID 118221140
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
3-fluoro-4-(4-methoxycarbonylphenyl)piperidine-1-carboxylic acid
CID 90341897
tert-butyl 3-fluoro-4-(3-methoxy-4-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 118294750
tert-butyl (3S,4R)-3-amino-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 39872120
tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 69060656
tert-butyl 4-(4-fluorophenyl)-3-formylpiperidine-1-carboxylate
CID 86604441
tert-butyl (3R,4R)-4-fluoro-3-hydroxypiperidine-1-carboxylate
CID 67086934
trifluoro-[[(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]boranuide
CID 169209510
tert-butyl (3R,4S)-4-amino-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 58356142
tert-butyl 3-fluoro-4-[4-(2-isocyanoacetyl)-3-methoxyphenyl]piperidine-1-carboxylate
CID 140756657

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid?
The IUPAC name of 4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid (CID 83855966) is 4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid.
What is the SMILES notation for 4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid?
The canonical SMILES for 4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid is CC(C)(C)OC(=O)N1CCC(c2ccc(C(=O)O)cc2)C(F)C1.
What is the InChIKey of 4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid?
The InChIKey is QZLZLYOKGGIXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO4/c1-17(2,3)23-16(22)19-9-8-13(14(18)10-19)11-4-6-12(7-5-11)15(20)21/h4-7,13-14H,8-10H2,1-3H3,(H,20,21).
What are the key properties of 4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid?
4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid has a molecular weight of 323.36 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid is sourced from PubChem (CID 83855966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).