3-[1-[Ethyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-4-yl]propanoic acid

C13H21F3N2O3 — CID 62212562

IUPAC3-[1-[ethyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-4-yl]propanoic acid
SMILESCCN(CC(F)(F)F)C(=O)N1CCC(CC1)CCC(=O)O
InChIInChI=1S/C13H21F3N2O3/c1-2-17(9-13(14,15)16)12(21)18-7-5-10(6-8-18)3-4-11(19)20/h10H,2-9H2,1H3,(H,19,20)
InChIKeyAZBSDHIWFCVNFF-UHFFFAOYSA-N
MW310.31 g/mol
LogP1.80
Rot. Bonds5

About 3-[1-[Ethyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-4-yl]propanoic acid

3-[1-[Ethyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-4-yl]propanoic acid (PubChem CID 62212562) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is 3-[1-[ethyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[Ethyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-4-yl]propanoic acid
PubChem CID62212562
Molecular FormulaC13H21F3N2O3
Molecular Weight310.31 g/mol
Exact Mass310.15
IUPAC Name3-[1-[ethyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-4-yl]propanoic acid
SMILESCCN(CC(F)(F)F)C(=O)N1CCC(CC1)CCC(=O)O
InChIInChI=1S/C13H21F3N2O3/c1-2-17(9-13(14,15)16)12(21)18-7-5-10(6-8-18)3-4-11(19)20/h10H,2-9H2,1H3,(H,19,20)
InChIKeyAZBSDHIWFCVNFF-UHFFFAOYSA-N
XLogP1.80
TPSA60.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity366

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1-((Tert-butoxy)carbonyl)piperidin-4-yl)-3,3-difluoropropanoic acid
CID 105527613
1-Trifluoroacetyl piperidine-4-propionic acid
CID 62218183
6-Oxo-6-[3-(trifluoromethyl)piperidin-1-yl]hexanoic acid
CID 54936568
1-[Ethyl(2,2,2-trifluoroethyl)carbamoyl]piperidine-3-carboxylic acid
CID 55010133
1-[Ethyl(2,2,2-trifluoroethyl)carbamoyl]piperidine-4-carboxylic acid
CID 55010134
3-[1-(2,2,2-Trifluoroethylcarbamoyl)piperidin-4-yl]propanoic acid
CID 55049325
2-[1-(3,3,3-Trifluoropropylcarbamoyl)piperidin-3-yl]acetic acid
CID 55175147
1-[Methyl(2,2,2-trifluoroethyl)carbamoyl]piperidine-3-carboxylic acid
CID 60890649
1-[Methyl(2,2,2-trifluoroethyl)carbamoyl]piperidine-4-carboxylic acid
CID 60890650
1-[Propyl(2,2,2-trifluoroethyl)carbamoyl]piperidine-3-carboxylic acid
CID 61607356
1-[Propyl(2,2,2-trifluoroethyl)carbamoyl]piperidine-4-carboxylic acid
CID 61607357
1-[Propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]piperidine-4-carboxylic acid
CID 61607663

Frequently Asked Questions

What is the IUPAC name of 3-[1-[Ethyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-[Ethyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-4-yl]propanoic acid (CID 62212562) is 3-[1-[ethyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[Ethyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[Ethyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-4-yl]propanoic acid is CCN(CC(F)(F)F)C(=O)N1CCC(CC1)CCC(=O)O.
What is the InChIKey of 3-[1-[Ethyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-4-yl]propanoic acid?
The InChIKey is AZBSDHIWFCVNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-2-17(9-13(14,15)16)12(21)18-7-5-10(6-8-18)3-4-11(19)20/h10H,2-9H2,1H3,(H,19,20).
What are the key properties of 3-[1-[Ethyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-4-yl]propanoic acid?
3-[1-[Ethyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-4-yl]propanoic acid has a molecular weight of 310.31 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[Ethyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 62212562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).