3-methyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid

C9H13F3N2O3 — CID 63145965

IUPAC3-methyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C9H13F3N2O3/c1-8(6(15)16)2-3-14(5-8)7(17)13-4-9(10,11)12/h2-5H2,1H3,(H,13,17)(H,15,16)
InChIKeyODPAIZDCFHYYCV-UHFFFAOYSA-N
MW254.21 g/mol
LogP1.05
Rot. Bonds2

About 3-methyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid

3-methyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid (PubChem CID 63145965) has the molecular formula C9H13F3N2O3 and a molecular weight of 254.21 g/mol. Its IUPAC name is 3-methyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid
PubChem CID63145965
Molecular FormulaC9H13F3N2O3
Molecular Weight254.21 g/mol
Exact Mass254.09
IUPAC Name3-methyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C9H13F3N2O3/c1-8(6(15)16)2-3-14(5-8)7(17)13-4-9(10,11)12/h2-5H2,1H3,(H,13,17)(H,15,16)
InChIKeyODPAIZDCFHYYCV-UHFFFAOYSA-N
XLogP1.05
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid (CID 63145965) is 3-methyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)NCC(F)(F)F)C1.
What is the InChIKey of 3-methyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ODPAIZDCFHYYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O3/c1-8(6(15)16)2-3-14(5-8)7(17)13-4-9(10,11)12/h2-5H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 3-methyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid?
3-methyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 254.21 g/mol, XLogP of 1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63145965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).