2-tert-butyl-4-methoxy-3-(trifluoromethyl)piperidine-1-carboxylic acid

C12H20F3NO3 — CID 90177610

IUPAC2-tert-butyl-4-methoxy-3-(trifluoromethyl)piperidine-1-carboxylic acid
SMILESCOC1CCN(C(=O)O)C(C(C)(C)C)C1C(F)(F)F
InChIInChI=1S/C12H20F3NO3/c1-11(2,3)9-8(12(13,14)15)7(19-4)5-6-16(9)10(17)18/h7-9H,5-6H2,1-4H3,(H,17,18)
InChIKeyCDVGGXKTCNKAJO-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.98
Rot. Bonds1

About 2-tert-butyl-4-methoxy-3-(trifluoromethyl)piperidine-1-carboxylic acid

2-tert-butyl-4-methoxy-3-(trifluoromethyl)piperidine-1-carboxylic acid (PubChem CID 90177610) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 2-tert-butyl-4-methoxy-3-(trifluoromethyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-methoxy-3-(trifluoromethyl)piperidine-1-carboxylic acid
PubChem CID90177610
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Name2-tert-butyl-4-methoxy-3-(trifluoromethyl)piperidine-1-carboxylic acid
SMILESCOC1CCN(C(=O)O)C(C(C)(C)C)C1C(F)(F)F
InChIInChI=1S/C12H20F3NO3/c1-11(2,3)9-8(12(13,14)15)7(19-4)5-6-16(9)10(17)18/h7-9H,5-6H2,1-4H3,(H,17,18)
InChIKeyCDVGGXKTCNKAJO-UHFFFAOYSA-N
XLogP2.98
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-methoxy-3-(trifluoromethyl)piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-methoxy-3-(trifluoromethyl)piperidine-1-carboxylic acid (CID 90177610) is 2-tert-butyl-4-methoxy-3-(trifluoromethyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-methoxy-3-(trifluoromethyl)piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-methoxy-3-(trifluoromethyl)piperidine-1-carboxylic acid is COC1CCN(C(=O)O)C(C(C)(C)C)C1C(F)(F)F.
What is the InChIKey of 2-tert-butyl-4-methoxy-3-(trifluoromethyl)piperidine-1-carboxylic acid?
The InChIKey is CDVGGXKTCNKAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-11(2,3)9-8(12(13,14)15)7(19-4)5-6-16(9)10(17)18/h7-9H,5-6H2,1-4H3,(H,17,18).
What are the key properties of 2-tert-butyl-4-methoxy-3-(trifluoromethyl)piperidine-1-carboxylic acid?
2-tert-butyl-4-methoxy-3-(trifluoromethyl)piperidine-1-carboxylic acid has a molecular weight of 283.29 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-methoxy-3-(trifluoromethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 90177610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).