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

C13H21F3N2O3 — CID 119139178

IUPAC3-[3-[ethyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-1-yl]propanoic acid
SMILESCCN(CC(F)(F)F)C(=O)C1CCCN(CCC(=O)O)C1
InChIInChI=1S/C13H21F3N2O3/c1-2-18(9-13(14,15)16)12(21)10-4-3-6-17(8-10)7-5-11(19)20/h10H,2-9H2,1H3,(H,19,20)
InChIKeySAUBKEILTNNEFL-UHFFFAOYSA-N
MW310.32 g/mol
LogP1.58
Rot. Bonds6

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

3-[3-[ethyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-1-yl]propanoic acid (PubChem CID 119139178) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is 3-[3-[ethyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[ethyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-1-yl]propanoic acid
PubChem CID119139178
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Name3-[3-[ethyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-1-yl]propanoic acid
SMILESCCN(CC(F)(F)F)C(=O)C1CCCN(CCC(=O)O)C1
InChIInChI=1S/C13H21F3N2O3/c1-2-18(9-13(14,15)16)12(21)10-4-3-6-17(8-10)7-5-11(19)20/h10H,2-9H2,1H3,(H,19,20)
InChIKeySAUBKEILTNNEFL-UHFFFAOYSA-N
XLogP1.58
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(Dimethylamino)carbonyl]piperidine trifluoroacetic acid salt
CID 22929373
1-(2,2-Difluoro-4-methylpentanoyl)piperidine-4-carboxylic acid
CID 57700500
1-(2,2-Difluoro-4-methylpentanoyl)piperidine-3-carboxylic acid
CID 57700704
N,N,1-triethyl-4,4-difluoropiperidine-3-carboxamide
CID 67579433
1-(2,2-Difluorobutanoyl)piperidine-3-carboxylic acid
CID 68248732
[3-(Dimethylcarbamoyl)piperidin-1-yl] 2,2,2-trifluoroacetate
CID 69603216
5-(Dimethylcarbamoyl)-3,3-difluoropiperidine-1-carboxylic acid
CID 89853539
Tert-butyl 5-(dimethylcarbamoyl)-3,3-difluoropiperidine-1-carboxylate
CID 117966463
3-[Methoxy(methyl)carbamoyl]-5-(trifluoromethyl)piperidine-1-carboxylic acid
CID 121473812
(3S,5R)-5-(diethylcarbamoyl)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylic acid
CID 126563245
4-[2-Oxo-5-(trifluoromethyl)piperidin-1-yl]butanoic acid
CID 141613127
1-(2,2-Dimethylpropanoyl)-5-(trifluoromethyl)piperidine-3-carboxylic acid
CID 170719881

Frequently Asked Questions

What is the IUPAC name of 3-[3-[ethyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-1-yl]propanoic acid?
The IUPAC name of 3-[3-[ethyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-1-yl]propanoic acid (CID 119139178) is 3-[3-[ethyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[ethyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[ethyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-1-yl]propanoic acid is CCN(CC(F)(F)F)C(=O)C1CCCN(CCC(=O)O)C1.
What is the InChIKey of 3-[3-[ethyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-1-yl]propanoic acid?
The InChIKey is SAUBKEILTNNEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-2-18(9-13(14,15)16)12(21)10-4-3-6-17(8-10)7-5-11(19)20/h10H,2-9H2,1H3,(H,19,20).
What are the key properties of 3-[3-[ethyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-1-yl]propanoic acid?
3-[3-[ethyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-1-yl]propanoic acid has a molecular weight of 310.32 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[ethyl(2,2,2-trifluoroethyl)carbamoyl]piperidin-1-yl]propanoic acid is sourced from PubChem (CID 119139178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).