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

C9H13F3N2O3 — CID 55231298

IUPAC4-methyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)NCC(F)(F)F)CC1C(=O)O
InChIInChI=1S/C9H13F3N2O3/c1-5-2-14(3-6(5)7(15)16)8(17)13-4-9(10,11)12/h5-6H,2-4H2,1H3,(H,13,17)(H,15,16)
InChIKeyMTHXZXSDWXGBQS-UHFFFAOYSA-N
MW254.21 g/mol
LogP0.91
Rot. Bonds2

About 4-methyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid

4-methyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid (PubChem CID 55231298) has the molecular formula C9H13F3N2O3 and a molecular weight of 254.21 g/mol. Its IUPAC name is 4-methyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid
PubChem CID55231298
Molecular FormulaC9H13F3N2O3
Molecular Weight254.21 g/mol
Exact Mass254.09
IUPAC Name4-methyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)NCC(F)(F)F)CC1C(=O)O
InChIInChI=1S/C9H13F3N2O3/c1-5-2-14(3-6(5)7(15)16)8(17)13-4-9(10,11)12/h5-6H,2-4H2,1H3,(H,13,17)(H,15,16)
InChIKeyMTHXZXSDWXGBQS-UHFFFAOYSA-N
XLogP0.91
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 ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,4,4,4-Tetrafluoro-2-[(methylcarbamoylamino)methyl]-3-(trifluoromethyl)butanoic acid
CID 23326908
(4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 155483711
(3R,4S)-4-ethyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 155573677
1-[Ethyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 55150644
1-[Propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 55150826
1-[Ethyl(methyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226883
1-(2-Aminoethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55227070
1-[Cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63030908
1-[Propyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63031081
1-[Methyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63031737
1-(2,2,2-Trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63032073
3-Methyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63145965

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-methyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid (CID 55231298) is 4-methyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-methyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-methyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid is CC1CN(C(=O)NCC(F)(F)F)CC1C(=O)O.
What is the InChIKey of 4-methyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is MTHXZXSDWXGBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O3/c1-5-2-14(3-6(5)7(15)16)8(17)13-4-9(10,11)12/h5-6H,2-4H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 4-methyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid?
4-methyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 254.21 g/mol, XLogP of 0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55231298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).