1-[1-(3,5-difluoro-4-pyridinyl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C14H17F2N3O3 — CID 122014156

IUPAC1-[1-(3,5-difluoro-4-pyridinyl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC(NC(=O)N1CCC(C)(C(=O)O)C1)c1c(F)cncc1F
InChIInChI=1S/C14H17F2N3O3/c1-8(11-9(15)5-17-6-10(11)16)18-13(22)19-4-3-14(2,7-19)12(20)21/h5-6,8H,3-4,7H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyTZHHIUAHGGPKHP-UHFFFAOYSA-N
MW313.30 g/mol
LogP1.93
Rot. Bonds3

About 1-[1-(3,5-difluoro-4-pyridinyl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[1-(3,5-difluoro-4-pyridinyl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122014156) has the molecular formula C14H17F2N3O3 and a molecular weight of 313.30 g/mol. Its IUPAC name is 1-[1-(3,5-difluoro-4-pyridinyl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3,5-difluoro-4-pyridinyl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122014156
Molecular FormulaC14H17F2N3O3
Molecular Weight313.30 g/mol
Exact Mass313.12
IUPAC Name1-[1-(3,5-difluoro-4-pyridinyl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC(NC(=O)N1CCC(C)(C(=O)O)C1)c1c(F)cncc1F
InChIInChI=1S/C14H17F2N3O3/c1-8(11-9(15)5-17-6-10(11)16)18-13(22)19-4-3-14(2,7-19)12(20)21/h5-6,8H,3-4,7H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyTZHHIUAHGGPKHP-UHFFFAOYSA-N
XLogP1.93
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122017263
1-[1-(2,5-dimethylfuran-3-yl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63147875
1-(3,3-difluorobutan-2-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 122080139
1-(but-3-yn-2-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 114418629
1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122006743
3-methyl-1-[1-(2-nitrophenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122009052
1-[[cyclopropyl(pyridin-3-yl)methyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122008111
1-[[cyclopentyl-(2-fluorophenyl)methyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122005991
1-[[1-(4-fluorophenyl)-2-methoxyethyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 154782276
1-(1-cyclohexylethylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63147981
1-[(3-bromo-4-pyridinyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122088443
1-[[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122088177

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-difluoro-4-pyridinyl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(3,5-difluoro-4-pyridinyl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122014156) is 1-[1-(3,5-difluoro-4-pyridinyl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(3,5-difluoro-4-pyridinyl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(3,5-difluoro-4-pyridinyl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid is CC(NC(=O)N1CCC(C)(C(=O)O)C1)c1c(F)cncc1F.
What is the InChIKey of 1-[1-(3,5-difluoro-4-pyridinyl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is TZHHIUAHGGPKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3O3/c1-8(11-9(15)5-17-6-10(11)16)18-13(22)19-4-3-14(2,7-19)12(20)21/h5-6,8H,3-4,7H2,1-2H3,(H,18,22)(H,20,21).
What are the key properties of 1-[1-(3,5-difluoro-4-pyridinyl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[1-(3,5-difluoro-4-pyridinyl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 313.30 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,5-difluoro-4-pyridinyl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122014156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).