1-(piperidin-4-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H18F3N3O3 — CID 63708185

IUPAC1-(piperidin-4-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(NC1CCNCC1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H18F3N3O3/c13-12(14,15)11(9(19)20)3-6-18(7-11)10(21)17-8-1-4-16-5-2-8/h8,16H,1-7H2,(H,17,21)(H,19,20)
InChIKeyHBAGEFYYGZRNQI-UHFFFAOYSA-N
MW309.29 g/mol
LogP0.79
Rot. Bonds2

About 1-(piperidin-4-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(piperidin-4-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63708185) has the molecular formula C12H18F3N3O3 and a molecular weight of 309.29 g/mol. Its IUPAC name is 1-(piperidin-4-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(piperidin-4-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63708185
Molecular FormulaC12H18F3N3O3
Molecular Weight309.29 g/mol
Exact Mass309.13
IUPAC Name1-(piperidin-4-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(NC1CCNCC1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H18F3N3O3/c13-12(14,15)11(9(19)20)3-6-18(7-11)10(21)17-8-1-4-16-5-2-8/h8,16H,1-7H2,(H,17,21)(H,19,20)
InChIKeyHBAGEFYYGZRNQI-UHFFFAOYSA-N
XLogP0.79
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetic acid
CID 177749044
4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylbutanoic acid;2,2,2-trifluoroacetic acid
CID 177749045
1-(2-Aminoethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55227070
4-Ethyl-1-(2,2,2-trifluoroethylcarbamoyl)piperidine-4-carboxylic acid
CID 63126792
3-Ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63145966
3-Ethyl-1-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63147255
4-Methyl-1-(3,3,3-trifluoropropylcarbamoyl)piperidine-4-carboxylic acid
CID 63227462
3-Methyl-1-(3,3,3-trifluoropropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63227593
3-Ethyl-1-(3,3,3-trifluoropropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63227594
4-Ethyl-1-(3,3,3-trifluoropropylcarbamoyl)piperidine-4-carboxylic acid
CID 63227736
1-(4-Aminopiperidine-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708186
1-[(2,2-Dimethylcyclopropyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708197

Frequently Asked Questions

What is the IUPAC name of 1-(piperidin-4-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(piperidin-4-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63708185) is 1-(piperidin-4-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(piperidin-4-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(piperidin-4-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(NC1CCNCC1)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(piperidin-4-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is HBAGEFYYGZRNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O3/c13-12(14,15)11(9(19)20)3-6-18(7-11)10(21)17-8-1-4-16-5-2-8/h8,16H,1-7H2,(H,17,21)(H,19,20).
What are the key properties of 1-(piperidin-4-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(piperidin-4-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 309.29 g/mol, XLogP of 0.79, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(piperidin-4-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63708185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).