3-methyl-5-oxo-3-(4,4,4-trifluorobutyl)pyrrolidine-2-carboxylic acid

C10H14F3NO3 — CID 105359990

IUPAC3-methyl-5-oxo-3-(4,4,4-trifluorobutyl)pyrrolidine-2-carboxylic acid
SMILESCC1(CCCC(F)(F)F)CC(=O)NC1C(=O)O
InChIInChI=1S/C10H14F3NO3/c1-9(3-2-4-10(11,12)13)5-6(15)14-7(9)8(16)17/h7H,2-5H2,1H3,(H,14,15)(H,16,17)
InChIKeyHOKDTTUFCLQVHY-UHFFFAOYSA-N
MW253.22 g/mol
LogP1.70
Rot. Bonds4

About 3-methyl-5-oxo-3-(4,4,4-trifluorobutyl)pyrrolidine-2-carboxylic acid

3-methyl-5-oxo-3-(4,4,4-trifluorobutyl)pyrrolidine-2-carboxylic acid (PubChem CID 105359990) has the molecular formula C10H14F3NO3 and a molecular weight of 253.22 g/mol. Its IUPAC name is 3-methyl-5-oxo-3-(4,4,4-trifluorobutyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-oxo-3-(4,4,4-trifluorobutyl)pyrrolidine-2-carboxylic acid
PubChem CID105359990
Molecular FormulaC10H14F3NO3
Molecular Weight253.22 g/mol
Exact Mass253.09
IUPAC Name3-methyl-5-oxo-3-(4,4,4-trifluorobutyl)pyrrolidine-2-carboxylic acid
SMILESCC1(CCCC(F)(F)F)CC(=O)NC1C(=O)O
InChIInChI=1S/C10H14F3NO3/c1-9(3-2-4-10(11,12)13)5-6(15)14-7(9)8(16)17/h7H,2-5H2,1H3,(H,14,15)(H,16,17)
InChIKeyHOKDTTUFCLQVHY-UHFFFAOYSA-N
XLogP1.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-oxo-3-(4,4,4-trifluorobutyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 3-methyl-5-oxo-3-(4,4,4-trifluorobutyl)pyrrolidine-2-carboxylic acid (CID 105359990) is 3-methyl-5-oxo-3-(4,4,4-trifluorobutyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-oxo-3-(4,4,4-trifluorobutyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-oxo-3-(4,4,4-trifluorobutyl)pyrrolidine-2-carboxylic acid is CC1(CCCC(F)(F)F)CC(=O)NC1C(=O)O.
What is the InChIKey of 3-methyl-5-oxo-3-(4,4,4-trifluorobutyl)pyrrolidine-2-carboxylic acid?
The InChIKey is HOKDTTUFCLQVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO3/c1-9(3-2-4-10(11,12)13)5-6(15)14-7(9)8(16)17/h7H,2-5H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-methyl-5-oxo-3-(4,4,4-trifluorobutyl)pyrrolidine-2-carboxylic acid?
3-methyl-5-oxo-3-(4,4,4-trifluorobutyl)pyrrolidine-2-carboxylic acid has a molecular weight of 253.22 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-oxo-3-(4,4,4-trifluorobutyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 105359990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).