2-[2-fluoro-4-(trifluoromethoxy)phenyl]-1-methoxycarbonylpiperidine-4-carboxylic acid

C15H15F4NO5 — CID 66731655

IUPAC2-[2-fluoro-4-(trifluoromethoxy)phenyl]-1-methoxycarbonylpiperidine-4-carboxylic acid
SMILESCOC(=O)N1CCC(C(=O)O)CC1c1ccc(OC(F)(F)F)cc1F
InChIInChI=1S/C15H15F4NO5/c1-24-14(23)20-5-4-8(13(21)22)6-12(20)10-3-2-9(7-11(10)16)25-15(17,18)19/h2-3,7-8,12H,4-6H2,1H3,(H,21,22)
InChIKeyNIJUQSKJHMSVNU-UHFFFAOYSA-N
MW365.28 g/mol
LogP3.33
Rot. Bonds3

About 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-1-methoxycarbonylpiperidine-4-carboxylic acid

2-[2-fluoro-4-(trifluoromethoxy)phenyl]-1-methoxycarbonylpiperidine-4-carboxylic acid (PubChem CID 66731655) has the molecular formula C15H15F4NO5 and a molecular weight of 365.28 g/mol. Its IUPAC name is 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-1-methoxycarbonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-(trifluoromethoxy)phenyl]-1-methoxycarbonylpiperidine-4-carboxylic acid
PubChem CID66731655
Molecular FormulaC15H15F4NO5
Molecular Weight365.28 g/mol
Exact Mass365.09
IUPAC Name2-[2-fluoro-4-(trifluoromethoxy)phenyl]-1-methoxycarbonylpiperidine-4-carboxylic acid
SMILESCOC(=O)N1CCC(C(=O)O)CC1c1ccc(OC(F)(F)F)cc1F
InChIInChI=1S/C15H15F4NO5/c1-24-14(23)20-5-4-8(13(21)22)6-12(20)10-3-2-9(7-11(10)16)25-15(17,18)19/h2-3,7-8,12H,4-6H2,1H3,(H,21,22)
InChIKeyNIJUQSKJHMSVNU-UHFFFAOYSA-N
XLogP3.33
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.28
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methoxycarbonyl-2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid
CID 66732042
2-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid
CID 66732508
dimethyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylate;2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-methoxycarbonylpiperidine-4-carboxylic acid
CID 158130940
2-[2-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidin-1-yl]acetic acid
CID 174645138
dimethyl 2-(4-fluorophenyl)piperidine-1,4-dicarboxylate;2-(4-fluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid
CID 66734931
2-(2-chloro-4-fluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid;methyl 2-(2-chloro-4-fluorophenyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
CID 158663227
1-methoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid;(2S,4R)-1-methoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 87129199
(2S,4R)-2-(2-fluorophenyl)-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 165141948
1-methoxycarbonyl-2-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 66731832
dimethyl 2-(3,4,5-trifluorophenyl)piperidine-1,4-dicarboxylate
CID 66734904
dimethyl 2-(4-chloro-3,5-difluorophenyl)piperidine-1,4-dicarboxylate
CID 66734743
2-[(3,5-difluorophenyl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid
CID 66732241

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-1-methoxycarbonylpiperidine-4-carboxylic acid?
The IUPAC name of 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-1-methoxycarbonylpiperidine-4-carboxylic acid (CID 66731655) is 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-1-methoxycarbonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-1-methoxycarbonylpiperidine-4-carboxylic acid?
The canonical SMILES for 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-1-methoxycarbonylpiperidine-4-carboxylic acid is COC(=O)N1CCC(C(=O)O)CC1c1ccc(OC(F)(F)F)cc1F.
What is the InChIKey of 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-1-methoxycarbonylpiperidine-4-carboxylic acid?
The InChIKey is NIJUQSKJHMSVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F4NO5/c1-24-14(23)20-5-4-8(13(21)22)6-12(20)10-3-2-9(7-11(10)16)25-15(17,18)19/h2-3,7-8,12H,4-6H2,1H3,(H,21,22).
What are the key properties of 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-1-methoxycarbonylpiperidine-4-carboxylic acid?
2-[2-fluoro-4-(trifluoromethoxy)phenyl]-1-methoxycarbonylpiperidine-4-carboxylic acid has a molecular weight of 365.28 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(trifluoromethoxy)phenyl]-1-methoxycarbonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 66731655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).