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

C18H24FNO4 — CID 83855983

IUPAC4-[fluoro-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCCC(C(F)c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C18H24FNO4/c1-18(2,3)24-17(23)20-10-4-5-14(11-20)15(19)12-6-8-13(9-7-12)16(21)22/h6-9,14-15H,4-5,10-11H2,1-3H3,(H,21,22)
InChIKeyLNCBGXHKQONLDE-UHFFFAOYSA-N
MW337.39 g/mol
LogP4.04
Rot. Bonds3

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

4-[fluoro-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]benzoic acid (PubChem CID 83855983) has the molecular formula C18H24FNO4 and a molecular weight of 337.39 g/mol. Its IUPAC name is 4-[fluoro-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[fluoro-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]benzoic acid
PubChem CID83855983
Molecular FormulaC18H24FNO4
Molecular Weight337.39 g/mol
Exact Mass337.17
IUPAC Name4-[fluoro-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCCC(C(F)c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C18H24FNO4/c1-18(2,3)24-17(23)20-10-4-5-14(11-20)15(19)12-6-8-13(9-7-12)16(21)22/h6-9,14-15H,4-5,10-11H2,1-3H3,(H,21,22)
InChIKeyLNCBGXHKQONLDE-UHFFFAOYSA-N
XLogP4.04
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[hydroxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]benzoic acid
CID 83855984
tert-butyl 3-[amino(phenyl)methyl]piperidine-1-carboxylate
CID 102537949
4-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]benzoic acid
CID 113227118
tert-butyl 3-[hydroxy-(4-methoxyphenyl)methyl]piperidine-1-carboxylate
CID 73304645
tert-butyl 4-[fluoro-(4-hydroxyphenyl)methyl]piperidine-1-carboxylate
CID 83855819
tert-butyl 3-[2-amino-1-(4-ethylphenyl)ethyl]piperidine-1-carboxylate
CID 83973003
tert-butyl (3S)-3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate
CID 95566444
tert-butyl 3-[1-(3-chlorophenyl)ethyl]piperidine-1-carboxylate
CID 143486993
3-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propanoic acid
CID 83489023
tert-butyl 3-(1-iodoethyl)piperidine-1-carboxylate
CID 71633205
tert-butyl 3-methylpiperidine-1-carboxylate;ethane;4-nitrosobenzoic acid
CID 153399076
tert-butyl 3-(1-isocyanoethyl)piperidine-1-carboxylate
CID 84727790

Frequently Asked Questions

What is the IUPAC name of 4-[fluoro-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[fluoro-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]benzoic acid (CID 83855983) is 4-[fluoro-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[fluoro-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[fluoro-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]benzoic acid is CC(C)(C)OC(=O)N1CCCC(C(F)c2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[fluoro-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]benzoic acid?
The InChIKey is LNCBGXHKQONLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNO4/c1-18(2,3)24-17(23)20-10-4-5-14(11-20)15(19)12-6-8-13(9-7-12)16(21)22/h6-9,14-15H,4-5,10-11H2,1-3H3,(H,21,22).
What are the key properties of 4-[fluoro-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]benzoic acid?
4-[fluoro-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]benzoic acid has a molecular weight of 337.39 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[fluoro-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 83855983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).