1-(pentylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H19F3N2O3 — CID 63709069

IUPAC1-(pentylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCCCCNC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H19F3N2O3/c1-2-3-4-6-16-10(20)17-7-5-11(8-17,9(18)19)12(13,14)15/h2-8H2,1H3,(H,16,20)(H,18,19)
InChIKeyTWGJYPDZFGIZIR-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.23
Rot. Bonds5

About 1-(pentylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(pentylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63709069) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 1-(pentylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(pentylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63709069
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name1-(pentylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCCCCNC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H19F3N2O3/c1-2-3-4-6-16-10(20)17-7-5-11(8-17,9(18)19)12(13,14)15/h2-8H2,1H3,(H,16,20)(H,18,19)
InChIKeyTWGJYPDZFGIZIR-UHFFFAOYSA-N
XLogP2.23
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(pentylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(pentylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63709069) is 1-(pentylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(pentylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(pentylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCCCCNC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(pentylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is TWGJYPDZFGIZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-2-3-4-6-16-10(20)17-7-5-11(8-17,9(18)19)12(13,14)15/h2-8H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 1-(pentylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(pentylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 296.29 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pentylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63709069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).