1-(3,3-difluorobutan-2-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid

C11H18F2N2O3 — CID 122080139

IUPAC1-(3,3-difluorobutan-2-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC(NC(=O)N1CCC(C)(C(=O)O)C1)C(C)(F)F
InChIInChI=1S/C11H18F2N2O3/c1-7(11(3,12)13)14-9(18)15-5-4-10(2,6-15)8(16)17/h7H,4-6H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyRTXVGAFTUCAPGE-UHFFFAOYSA-N
MW264.27 g/mol
LogP1.54
Rot. Bonds3

About 1-(3,3-difluorobutan-2-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid

1-(3,3-difluorobutan-2-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122080139) has the molecular formula C11H18F2N2O3 and a molecular weight of 264.27 g/mol. Its IUPAC name is 1-(3,3-difluorobutan-2-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,3-difluorobutan-2-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122080139
Molecular FormulaC11H18F2N2O3
Molecular Weight264.27 g/mol
Exact Mass264.13
IUPAC Name1-(3,3-difluorobutan-2-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC(NC(=O)N1CCC(C)(C(=O)O)C1)C(C)(F)F
InChIInChI=1S/C11H18F2N2O3/c1-7(11(3,12)13)14-9(18)15-5-4-10(2,6-15)8(16)17/h7H,4-6H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyRTXVGAFTUCAPGE-UHFFFAOYSA-N
XLogP1.54
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(but-3-yn-2-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 114418629
3-methyl-1-(1,1,1-trifluoropentan-3-ylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 122009998
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-(2-methylpropanoyl)pyrrolidine-3-carboxylic acid
CID 63142722
1-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122017263
3-methylpyrrolidine-1,3-dicarboxylic acid
CID 23111893
1-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63145468
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
1-(3-amino-2,2,3-trimethylbutanoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 65267054
3-methyl-1-(4-methylpentan-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 63136058

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluorobutan-2-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3,3-difluorobutan-2-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid (CID 122080139) is 1-(3,3-difluorobutan-2-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3,3-difluorobutan-2-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3,3-difluorobutan-2-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid is CC(NC(=O)N1CCC(C)(C(=O)O)C1)C(C)(F)F.
What is the InChIKey of 1-(3,3-difluorobutan-2-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is RTXVGAFTUCAPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2N2O3/c1-7(11(3,12)13)14-9(18)15-5-4-10(2,6-15)8(16)17/h7H,4-6H2,1-3H3,(H,14,18)(H,16,17).
What are the key properties of 1-(3,3-difluorobutan-2-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid?
1-(3,3-difluorobutan-2-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 264.27 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluorobutan-2-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122080139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).