2-fluoro-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid

C18H24FNO4 — CID 171905716

IUPAC2-fluoro-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
SMILESCc1cc(C(=O)O)c(F)cc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H24FNO4/c1-11-9-14(16(21)22)15(19)10-13(11)12-5-7-20(8-6-12)17(23)24-18(2,3)4/h9-10,12H,5-8H2,1-4H3,(H,21,22)
InChIKeyCLEWIPMUWWZFQY-UHFFFAOYSA-N
MW337.39 g/mol
LogP3.95
Rot. Bonds2

About 2-fluoro-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid

2-fluoro-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid (PubChem CID 171905716) has the molecular formula C18H24FNO4 and a molecular weight of 337.39 g/mol. Its IUPAC name is 2-fluoro-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
PubChem CID171905716
Molecular FormulaC18H24FNO4
Molecular Weight337.39 g/mol
Exact Mass337.17
IUPAC Name2-fluoro-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
SMILESCc1cc(C(=O)O)c(F)cc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H24FNO4/c1-11-9-14(16(21)22)15(19)10-13(11)12-5-7-20(8-6-12)17(23)24-18(2,3)4/h9-10,12H,5-8H2,1-4H3,(H,21,22)
InChIKeyCLEWIPMUWWZFQY-UHFFFAOYSA-N
XLogP3.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-fluoro-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid with MolForge

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Related Compounds

tert-butyl 4-(2-fluoro-4-methoxycarbonyl-5-methylphenyl)piperidine-1-carboxylate
CID 166077537
2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 134159389
2-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 171362038
tert-butyl 4-(2-fluoro-5-methyl-3-pyridinyl)piperidine-1-carboxylate
CID 59505000
2-fluoro-5-methyl-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid
CID 171906130
2,4-difluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 135346608
tert-butyl 4-(2,3-difluoro-6-methylphenyl)piperidine-1-carboxylate
CID 58149940
tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118483512
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl 4-[2-methyl-4-(methylamino)-5-propan-2-yloxyphenyl]piperidine-1-carboxylate
CID 125396711
tert-butyl 4-(3-fluoro-4-hydroxyphenyl)piperidine-1-carboxylate
CID 135194075
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate
CID 58222053

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid?
The IUPAC name of 2-fluoro-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid (CID 171905716) is 2-fluoro-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid?
The canonical SMILES for 2-fluoro-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid is Cc1cc(C(=O)O)c(F)cc1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 2-fluoro-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid?
The InChIKey is CLEWIPMUWWZFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNO4/c1-11-9-14(16(21)22)15(19)10-13(11)12-5-7-20(8-6-12)17(23)24-18(2,3)4/h9-10,12H,5-8H2,1-4H3,(H,21,22).
What are the key properties of 2-fluoro-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid?
2-fluoro-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid has a molecular weight of 337.39 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid is sourced from PubChem (CID 171905716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).