1-[methyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid

C9H13F3N2O3 — CID 63031737

IUPAC1-[methyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCN(CC(F)(F)F)C(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C9H13F3N2O3/c1-13(5-9(10,11)12)8(17)14-3-2-6(4-14)7(15)16/h6H,2-5H2,1H3,(H,15,16)
InChIKeyBJRCUUGMXHBQQB-UHFFFAOYSA-N
MW254.21 g/mol
LogP1.01
Rot. Bonds2

About 1-[methyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid

1-[methyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 63031737) has the molecular formula C9H13F3N2O3 and a molecular weight of 254.21 g/mol. Its IUPAC name is 1-[methyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[methyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID63031737
Molecular FormulaC9H13F3N2O3
Molecular Weight254.21 g/mol
Exact Mass254.09
IUPAC Name1-[methyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCN(CC(F)(F)F)C(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C9H13F3N2O3/c1-13(5-9(10,11)12)8(17)14-3-2-6(4-14)7(15)16/h6H,2-5H2,1H3,(H,15,16)
InChIKeyBJRCUUGMXHBQQB-UHFFFAOYSA-N
XLogP1.01
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,2,2-Trifluoroacetyl)pyrrolidine-3-carboxylic acid
CID 21076133
(3S)-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid
CID 58222841
4-(Trifluoromethyl)pyrrolidine-1,3-dicarboxylic acid
CID 140122896
1-Methoxycarbonylpyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 175932024
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
3-Ethyl-1-[methyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 55164224
1-[Ethyl(methyl)carbamoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226883
1-Acetyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55228425
4-Methyl-1-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 55231298
1-(3,3,3-Trifluoropropanoyl)pyrrolidine-3-carboxylic acid
CID 63006751
1-[Cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63030908

Frequently Asked Questions

What is the IUPAC name of 1-[methyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[methyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 63031737) is 1-[methyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[methyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[methyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid is CN(CC(F)(F)F)C(=O)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-[methyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is BJRCUUGMXHBQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O3/c1-13(5-9(10,11)12)8(17)14-3-2-6(4-14)7(15)16/h6H,2-5H2,1H3,(H,15,16).
What are the key properties of 1-[methyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid?
1-[methyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 254.21 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63031737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).