3-methyl-1-(1,1,1-trifluoropentan-3-ylcarbamoyl)pyrrolidine-3-carboxylic acid

C12H19F3N2O3 — CID 122009998

IUPAC3-methyl-1-(1,1,1-trifluoropentan-3-ylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESCCC(CC(F)(F)F)NC(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C12H19F3N2O3/c1-3-8(6-12(13,14)15)16-10(20)17-5-4-11(2,7-17)9(18)19/h8H,3-7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyHYMGFDGNIFLFBA-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.22
Rot. Bonds4

About 3-methyl-1-(1,1,1-trifluoropentan-3-ylcarbamoyl)pyrrolidine-3-carboxylic acid

3-methyl-1-(1,1,1-trifluoropentan-3-ylcarbamoyl)pyrrolidine-3-carboxylic acid (PubChem CID 122009998) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 3-methyl-1-(1,1,1-trifluoropentan-3-ylcarbamoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(1,1,1-trifluoropentan-3-ylcarbamoyl)pyrrolidine-3-carboxylic acid
PubChem CID122009998
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name3-methyl-1-(1,1,1-trifluoropentan-3-ylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESCCC(CC(F)(F)F)NC(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C12H19F3N2O3/c1-3-8(6-12(13,14)15)16-10(20)17-5-4-11(2,7-17)9(18)19/h8H,3-7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyHYMGFDGNIFLFBA-UHFFFAOYSA-N
XLogP2.22
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,3-difluorobutan-2-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 122080139
1-[1-(4-chlorophenyl)butan-2-ylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122002590
1-(but-3-yn-2-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 114418629
3-methyl-1-[1-(oxan-4-yl)propylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122004734
3-methyl-1-[2-(2,2,2-trifluoroethylsulfanyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122008634
3-methyl-1-[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]pyrrolidine-3-carboxylic acid
CID 120529230
3-methyl-1-[2-(trifluoromethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122011451
3-methyl-1-[(2,2,2-trifluoro-1-naphthalen-1-ylethyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122090353
3-methyl-1-[2-(1-methylpiperidin-4-yl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 114516429
1-(1-cyclohexylethylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63147981
1-[1-(3,5-difluoro-4-pyridinyl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122014156
3-methyl-1-[(1-methylcyclopentyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63829455

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1,1,1-trifluoropentan-3-ylcarbamoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-(1,1,1-trifluoropentan-3-ylcarbamoyl)pyrrolidine-3-carboxylic acid (CID 122009998) is 3-methyl-1-(1,1,1-trifluoropentan-3-ylcarbamoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(1,1,1-trifluoropentan-3-ylcarbamoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-(1,1,1-trifluoropentan-3-ylcarbamoyl)pyrrolidine-3-carboxylic acid is CCC(CC(F)(F)F)NC(=O)N1CCC(C)(C(=O)O)C1.
What is the InChIKey of 3-methyl-1-(1,1,1-trifluoropentan-3-ylcarbamoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is HYMGFDGNIFLFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-3-8(6-12(13,14)15)16-10(20)17-5-4-11(2,7-17)9(18)19/h8H,3-7H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 3-methyl-1-(1,1,1-trifluoropentan-3-ylcarbamoyl)pyrrolidine-3-carboxylic acid?
3-methyl-1-(1,1,1-trifluoropentan-3-ylcarbamoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 296.29 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1,1,1-trifluoropentan-3-ylcarbamoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122009998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).