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

C12H19F3N2O3 — CID 63147172

IUPAC3-methyl-1-[propyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCCCN(CC(F)(F)F)C(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C12H19F3N2O3/c1-3-5-16(8-12(13,14)15)10(20)17-6-4-11(2,7-17)9(18)19/h3-8H2,1-2H3,(H,18,19)
InChIKeySOUIGMLALSMHKA-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.18
Rot. Bonds4

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

3-methyl-1-[propyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 63147172) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 3-methyl-1-[propyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[propyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID63147172
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name3-methyl-1-[propyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCCCN(CC(F)(F)F)C(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C12H19F3N2O3/c1-3-5-16(8-12(13,14)15)10(20)17-6-4-11(2,7-17)9(18)19/h3-8H2,1-2H3,(H,18,19)
InChIKeySOUIGMLALSMHKA-UHFFFAOYSA-N
XLogP2.18
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[cyclopropyl(2,2,2-trifluoroethyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 63136781
3-methyl-1-[methyl(propyl)carbamoyl]piperidine-3-carboxylic acid
CID 63136057
1-[butyl(cyclopropyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63149168
1-[2-hydroxyethyl(methyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63149285
1-[(2-methoxy-2-oxoethyl)-propylcarbamoyl]-4-methylpiperidine-4-carboxylic acid
CID 63124602
1-[cyclohexyl(ethyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63145564
3-methyl-1-[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]pyrrolidine-3-carboxylic acid
CID 120529230
2-[1-[propyl(2,2,2-trifluoroethyl)carbamoyl]azetidin-3-yl]propanoic acid
CID 116683169
1-[2-methoxyethyl(3-methoxypropyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63147332
3-methyl-N-propyl-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide
CID 116655130
1-[2-(dipropylamino)-2-oxoethyl]-4-methylpiperidine-4-carboxylic acid
CID 63125080
2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 81116489

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[propyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[propyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 63147172) is 3-methyl-1-[propyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[propyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[propyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid is CCCN(CC(F)(F)F)C(=O)N1CCC(C)(C(=O)O)C1.
What is the InChIKey of 3-methyl-1-[propyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is SOUIGMLALSMHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-3-5-16(8-12(13,14)15)10(20)17-6-4-11(2,7-17)9(18)19/h3-8H2,1-2H3,(H,18,19).
What are the key properties of 3-methyl-1-[propyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[propyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 296.29 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[propyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63147172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).