2-[1-phenylmethoxycarbonyl-2-(trifluoromethyl)piperidin-4-yl]acetic acid

C16H18F3NO4 — CID 155895049

IUPAC2-[1-phenylmethoxycarbonyl-2-(trifluoromethyl)piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)OCc2ccccc2)C(C(F)(F)F)C1
InChIInChI=1S/C16H18F3NO4/c17-16(18,19)13-8-12(9-14(21)22)6-7-20(13)15(23)24-10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,21,22)
InChIKeyXXSJSMBSVYVXKP-UHFFFAOYSA-N
MW345.32 g/mol
LogP3.44
Rot. Bonds4

About 2-[1-phenylmethoxycarbonyl-2-(trifluoromethyl)piperidin-4-yl]acetic acid

2-[1-phenylmethoxycarbonyl-2-(trifluoromethyl)piperidin-4-yl]acetic acid (PubChem CID 155895049) has the molecular formula C16H18F3NO4 and a molecular weight of 345.32 g/mol. Its IUPAC name is 2-[1-phenylmethoxycarbonyl-2-(trifluoromethyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-phenylmethoxycarbonyl-2-(trifluoromethyl)piperidin-4-yl]acetic acid
PubChem CID155895049
Molecular FormulaC16H18F3NO4
Molecular Weight345.32 g/mol
Exact Mass345.12
IUPAC Name2-[1-phenylmethoxycarbonyl-2-(trifluoromethyl)piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)OCc2ccccc2)C(C(F)(F)F)C1
InChIInChI=1S/C16H18F3NO4/c17-16(18,19)13-8-12(9-14(21)22)6-7-20(13)15(23)24-10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,21,22)
InChIKeyXXSJSMBSVYVXKP-UHFFFAOYSA-N
XLogP3.44
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 2-(trifluoromethyl)azepane-1-carboxylate
CID 72545628
2-[(2S,3S)-1-phenylmethoxycarbonyl-2-(trifluoromethyl)piperidin-3-yl]acetic acid
CID 125458158
2-[(2R,3S)-1-phenylmethoxycarbonyl-2-(trifluoromethyl)piperidin-3-yl]acetic acid
CID 125458157
benzyl 2-(trifluoromethyl)-2,3,6,7-tetrahydroazepine-1-carboxylate
CID 11438008
benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012
4-ethyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 45043186
dibenzyl (2S)-3-hydroxypyrrolidine-1,2-dicarboxylate;hydrochloride
CID 18346184
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
benzyl 9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene-9-carboxylate
CID 129067856
benzyl (2S,4R)-4-fluoro-2-phenylpiperidine-1-carboxylate
CID 140925152
benzyl 2-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 141123853
2-(5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl)acetic acid
CID 118995022

Frequently Asked Questions

What is the IUPAC name of 2-[1-phenylmethoxycarbonyl-2-(trifluoromethyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-phenylmethoxycarbonyl-2-(trifluoromethyl)piperidin-4-yl]acetic acid (CID 155895049) is 2-[1-phenylmethoxycarbonyl-2-(trifluoromethyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-phenylmethoxycarbonyl-2-(trifluoromethyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-phenylmethoxycarbonyl-2-(trifluoromethyl)piperidin-4-yl]acetic acid is O=C(O)CC1CCN(C(=O)OCc2ccccc2)C(C(F)(F)F)C1.
What is the InChIKey of 2-[1-phenylmethoxycarbonyl-2-(trifluoromethyl)piperidin-4-yl]acetic acid?
The InChIKey is XXSJSMBSVYVXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO4/c17-16(18,19)13-8-12(9-14(21)22)6-7-20(13)15(23)24-10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,21,22).
What are the key properties of 2-[1-phenylmethoxycarbonyl-2-(trifluoromethyl)piperidin-4-yl]acetic acid?
2-[1-phenylmethoxycarbonyl-2-(trifluoromethyl)piperidin-4-yl]acetic acid has a molecular weight of 345.32 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-phenylmethoxycarbonyl-2-(trifluoromethyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 155895049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).