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

C12H18F3N3O3 — CID 83017337

IUPAC1-(piperidin-1-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(NN1CCCCC1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H18F3N3O3/c13-12(14,15)11(9(19)20)4-7-17(8-11)10(21)16-18-5-2-1-3-6-18/h1-8H2,(H,16,21)(H,19,20)
InChIKeyZYZHCOPIMCSQST-UHFFFAOYSA-N
MW309.29 g/mol
LogP1.44
Rot. Bonds2

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

1-(piperidin-1-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 83017337) has the molecular formula C12H18F3N3O3 and a molecular weight of 309.29 g/mol. Its IUPAC name is 1-(piperidin-1-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(piperidin-1-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID83017337
Molecular FormulaC12H18F3N3O3
Molecular Weight309.29 g/mol
Exact Mass309.13
IUPAC Name1-(piperidin-1-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(NN1CCCCC1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H18F3N3O3/c13-12(14,15)11(9(19)20)4-7-17(8-11)10(21)16-18-5-2-1-3-6-18/h1-8H2,(H,16,21)(H,19,20)
InChIKeyZYZHCOPIMCSQST-UHFFFAOYSA-N
XLogP1.44
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methylbut-2-enylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 106191155
1-(2-methoxyethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226701
1-[(2-methylcyclopropyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709102
1-(2-prop-2-ynylsulfanylethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 106430946
1-(4-methylpentan-2-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710168
1-(oxan-3-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708921
1-(pyrimidin-5-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 107589209
1-(piperazine-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710714
1-(4-hydroxypiperidine-1-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709982
1-[2,2-dimethylpropyl(methyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710894
N-pyrrolidin-1-ylpyrrolidine-1-carboxamide
CID 130685357
1-(2-propan-2-ylsulfanylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708527

Frequently Asked Questions

What is the IUPAC name of 1-(piperidin-1-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(piperidin-1-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 83017337) is 1-(piperidin-1-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(piperidin-1-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(piperidin-1-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(NN1CCCCC1)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(piperidin-1-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZYZHCOPIMCSQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O3/c13-12(14,15)11(9(19)20)4-7-17(8-11)10(21)16-18-5-2-1-3-6-18/h1-8H2,(H,16,21)(H,19,20).
What are the key properties of 1-(piperidin-1-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(piperidin-1-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 309.29 g/mol, XLogP of 1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(piperidin-1-ylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 83017337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).