1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid

C19H24F3NO4 — CID 45074197

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(Cc2cccc(C(F)(F)F)c2)(C(=O)O)CC1
InChIInChI=1S/C19H24F3NO4/c1-17(2,3)27-16(26)23-9-7-18(8-10-23,15(24)25)12-13-5-4-6-14(11-13)19(20,21)22/h4-6,11H,7-10,12H2,1-3H3,(H,24,25)
InChIKeyMEYITQCVQVXRBY-UHFFFAOYSA-N
MW387.40 g/mol
LogP4.35
Rot. Bonds3

About 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid

1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 45074197) has the molecular formula C19H24F3NO4 and a molecular weight of 387.40 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
PubChem CID45074197
Molecular FormulaC19H24F3NO4
Molecular Weight387.40 g/mol
Exact Mass387.17
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(Cc2cccc(C(F)(F)F)c2)(C(=O)O)CC1
InChIInChI=1S/C19H24F3NO4/c1-17(2,3)27-16(26)23-9-7-18(8-10-23,15(24)25)12-13-5-4-6-14(11-13)19(20,21)22/h4-6,11H,7-10,12H2,1-3H3,(H,24,25)
InChIKeyMEYITQCVQVXRBY-UHFFFAOYSA-N
XLogP4.35
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid (CID 45074197) is 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid is CC(C)(C)OC(=O)N1CCC(Cc2cccc(C(F)(F)F)c2)(C(=O)O)CC1.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is MEYITQCVQVXRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3NO4/c1-17(2,3)27-16(26)23-9-7-18(8-10-23,15(24)25)12-13-5-4-6-14(11-13)19(20,21)22/h4-6,11H,7-10,12H2,1-3H3,(H,24,25).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 387.40 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 45074197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).