2-methyl-2-[3-[(2R)-1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-2-yl]phenoxy]propanoic acid

C24H26F3NO5 — CID 151641485

IUPAC2-methyl-2-[3-[(2R)-1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-2-yl]phenoxy]propanoic acid
SMILESCC(C)(Oc1cccc([C@H]2CCCCN2C(=O)OCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIInChI=1S/C24H26F3NO5/c1-23(2,21(29)30)33-19-7-5-6-17(14-19)20-8-3-4-13-28(20)22(31)32-15-16-9-11-18(12-10-16)24(25,26)27/h5-7,9-12,14,20H,3-4,8,13,15H2,1-2H3,(H,29,30)/t20-/m1/s1
InChIKeyQSPUVIBQRVYFJS-HXUWFJFHSA-N
MW465.47 g/mol
LogP5.81
Rot. Bonds6

About 2-methyl-2-[3-[(2R)-1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-2-yl]phenoxy]propanoic acid

2-methyl-2-[3-[(2R)-1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-2-yl]phenoxy]propanoic acid (PubChem CID 151641485) has the molecular formula C24H26F3NO5 and a molecular weight of 465.47 g/mol. Its IUPAC name is 2-methyl-2-[3-[(2R)-1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-2-yl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[3-[(2R)-1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-2-yl]phenoxy]propanoic acid
PubChem CID151641485
Molecular FormulaC24H26F3NO5
Molecular Weight465.47 g/mol
Exact Mass465.18
IUPAC Name2-methyl-2-[3-[(2R)-1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-2-yl]phenoxy]propanoic acid
SMILESCC(C)(Oc1cccc([C@H]2CCCCN2C(=O)OCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIInChI=1S/C24H26F3NO5/c1-23(2,21(29)30)33-19-7-5-6-17(14-19)20-8-3-4-13-28(20)22(31)32-15-16-9-11-18(12-10-16)24(25,26)27/h5-7,9-12,14,20H,3-4,8,13,15H2,1-2H3,(H,29,30)/t20-/m1/s1
InChIKeyQSPUVIBQRVYFJS-HXUWFJFHSA-N
XLogP5.81
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.47
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methyl-2-[3-[(2R)-1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-2-yl]phenoxy]propanoic acid with MolForge

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Related Compounds

2-methyl-2-[3-[1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid
CID 10050148
benzyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 137320135
2-methyl-2-[3-[1-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid
CID 68883538
2-methyl-2-[3-(1-phenylmethoxycarbonylpiperidin-3-yl)phenoxy]propanoic acid
CID 68883968
2-[3-[(3R)-1-[(4-cyclopropylphenyl)methoxycarbonyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 10094616
2-methyl-2-[3-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-3-yl]phenoxy]propanoic acid
CID 10344341
benzyl 2-(3-aminophenyl)pyrrolidine-1-carboxylate
CID 84818132
(2S)-1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]pyrrolidine-2-carboxylic acid
CID 11290073
tert-butyl 2-[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]piperidine-1-carboxylate
CID 68997556
tert-butyl 2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 102106848
ethyl 2-phenylpiperidine-1-carboxylate
CID 12791774
2-fluoro-4-(1-phenylmethoxycarbonylpyrrolidin-2-yl)benzoic acid
CID 66621304

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-[(2R)-1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-2-yl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[3-[(2R)-1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-2-yl]phenoxy]propanoic acid (CID 151641485) is 2-methyl-2-[3-[(2R)-1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-2-yl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[3-[(2R)-1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-2-yl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[3-[(2R)-1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-2-yl]phenoxy]propanoic acid is CC(C)(Oc1cccc([C@H]2CCCCN2C(=O)OCc2ccc(C(F)(F)F)cc2)c1)C(=O)O.
What is the InChIKey of 2-methyl-2-[3-[(2R)-1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-2-yl]phenoxy]propanoic acid?
The InChIKey is QSPUVIBQRVYFJS-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H26F3NO5/c1-23(2,21(29)30)33-19-7-5-6-17(14-19)20-8-3-4-13-28(20)22(31)32-15-16-9-11-18(12-10-16)24(25,26)27/h5-7,9-12,14,20H,3-4,8,13,15H2,1-2H3,(H,29,30)/t20-/m1/s1.
What are the key properties of 2-methyl-2-[3-[(2R)-1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-2-yl]phenoxy]propanoic acid?
2-methyl-2-[3-[(2R)-1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-2-yl]phenoxy]propanoic acid has a molecular weight of 465.47 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-[(2R)-1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-2-yl]phenoxy]propanoic acid is sourced from PubChem (CID 151641485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).