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

C12H18F3NO4 — CID 170910082

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)O)CC1C(F)(F)F
InChIInChI=1S/C12H18F3NO4/c1-11(2,3)20-10(19)16-5-4-7(9(17)18)6-8(16)12(13,14)15/h7-8H,4-6H2,1-3H3,(H,17,18)
InChIKeyIOIMKZZUPRFPKZ-UHFFFAOYSA-N
MW297.27 g/mol
LogP2.65
Rot. Bonds1

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

1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)piperidine-4-carboxylic acid (PubChem CID 170910082) has the molecular formula C12H18F3NO4 and a molecular weight of 297.27 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)piperidine-4-carboxylic acid
PubChem CID170910082
Molecular FormulaC12H18F3NO4
Molecular Weight297.27 g/mol
Exact Mass297.12
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)O)CC1C(F)(F)F
InChIInChI=1S/C12H18F3NO4/c1-11(2,3)20-10(19)16-5-4-7(9(17)18)6-8(16)12(13,14)15/h7-8H,4-6H2,1-3H3,(H,17,18)
InChIKeyIOIMKZZUPRFPKZ-UHFFFAOYSA-N
XLogP2.65
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-((Tert-butoxy)carbonyl)piperidin-4-yl)propanoic acid
CID 1512540
2-(1-((Tert-butoxy)carbonyl)piperidin-3-yl)acetic acid
CID 4115028
rac-(3R,4R)-1-[(tert-butoxy)carbonyl]-3-methylpiperidine-4-carboxylic acid
CID 1502006
(S)-2-(1-(tert-butoxycarbonyl)piperidin-3-yl)acetic acid
CID 1502084
2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid
CID 1502085
N-Boc-3-methyl-4-piperidinecarboxylic acid
CID 4248616
1-((Tert-butoxy)carbonyl)-4-(trifluoromethyl)piperidine-4-carboxylic acid
CID 17983139
1-(tert-Butoxycarbonyl)-4-fluoropiperidine-4-carboxylic Acid
CID 21050397
3-{1-[(Tert-butoxy)carbonyl]piperidin-4-yl}-2-methylpropanoicacid
CID 21180615
trans-1-Boc-3-methylpiperidine-4-carboxylic acid
CID 40478946
1-((Tert-butoxy)carbonyl)-4-propylpiperidine-4-carboxylic acid
CID 46318385
2-(1-(Tert-butoxycarbonyl)piperidin-3-yl)propanoic acid
CID 53442774

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)piperidine-4-carboxylic acid (CID 170910082) is 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)piperidine-4-carboxylic acid is CC(C)(C)OC(=O)N1CCC(C(=O)O)CC1C(F)(F)F.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)piperidine-4-carboxylic acid?
The InChIKey is IOIMKZZUPRFPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO4/c1-11(2,3)20-10(19)16-5-4-7(9(17)18)6-8(16)12(13,14)15/h7-8H,4-6H2,1-3H3,(H,17,18).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)piperidine-4-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)piperidine-4-carboxylic acid has a molecular weight of 297.27 g/mol, XLogP of 2.65, 1 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]-2-(trifluoromethyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 170910082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).