4-(2,2-dimethylpropoxycarbonyl)-2-(trifluoromethyl)piperidine-1-carboxylic acid

C13H20F3NO4 — CID 170431611

IUPAC4-(2,2-dimethylpropoxycarbonyl)-2-(trifluoromethyl)piperidine-1-carboxylic acid
SMILESCC(C)(C)COC(=O)C1CCN(C(=O)O)C(C(F)(F)F)C1
InChIInChI=1S/C13H20F3NO4/c1-12(2,3)7-21-10(18)8-4-5-17(11(19)20)9(6-8)13(14,15)16/h8-9H,4-7H2,1-3H3,(H,19,20)
InChIKeyAECCBNPZQOSBTA-UHFFFAOYSA-N
MW311.30 g/mol
LogP2.90
Rot. Bonds2

About 4-(2,2-dimethylpropoxycarbonyl)-2-(trifluoromethyl)piperidine-1-carboxylic acid

4-(2,2-dimethylpropoxycarbonyl)-2-(trifluoromethyl)piperidine-1-carboxylic acid (PubChem CID 170431611) has the molecular formula C13H20F3NO4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 4-(2,2-dimethylpropoxycarbonyl)-2-(trifluoromethyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(2,2-dimethylpropoxycarbonyl)-2-(trifluoromethyl)piperidine-1-carboxylic acid
PubChem CID170431611
Molecular FormulaC13H20F3NO4
Molecular Weight311.30 g/mol
Exact Mass311.13
IUPAC Name4-(2,2-dimethylpropoxycarbonyl)-2-(trifluoromethyl)piperidine-1-carboxylic acid
SMILESCC(C)(C)COC(=O)C1CCN(C(=O)O)C(C(F)(F)F)C1
InChIInChI=1S/C13H20F3NO4/c1-12(2,3)7-21-10(18)8-4-5-17(11(19)20)9(6-8)13(14,15)16/h8-9H,4-7H2,1-3H3,(H,19,20)
InChIKeyAECCBNPZQOSBTA-UHFFFAOYSA-N
XLogP2.90
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropoxycarbonyl)-2-(trifluoromethyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-(2,2-dimethylpropoxycarbonyl)-2-(trifluoromethyl)piperidine-1-carboxylic acid (CID 170431611) is 4-(2,2-dimethylpropoxycarbonyl)-2-(trifluoromethyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(2,2-dimethylpropoxycarbonyl)-2-(trifluoromethyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(2,2-dimethylpropoxycarbonyl)-2-(trifluoromethyl)piperidine-1-carboxylic acid is CC(C)(C)COC(=O)C1CCN(C(=O)O)C(C(F)(F)F)C1.
What is the InChIKey of 4-(2,2-dimethylpropoxycarbonyl)-2-(trifluoromethyl)piperidine-1-carboxylic acid?
The InChIKey is AECCBNPZQOSBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO4/c1-12(2,3)7-21-10(18)8-4-5-17(11(19)20)9(6-8)13(14,15)16/h8-9H,4-7H2,1-3H3,(H,19,20).
What are the key properties of 4-(2,2-dimethylpropoxycarbonyl)-2-(trifluoromethyl)piperidine-1-carboxylic acid?
4-(2,2-dimethylpropoxycarbonyl)-2-(trifluoromethyl)piperidine-1-carboxylic acid has a molecular weight of 311.30 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropoxycarbonyl)-2-(trifluoromethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 170431611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).