1-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C14H18FN3O3 — CID 122017263

IUPAC1-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESC[C@H](NC(=O)N1CCC(C)(C(=O)O)C1)c1cncc(F)c1
InChIInChI=1S/C14H18FN3O3/c1-9(10-5-11(15)7-16-6-10)17-13(21)18-4-3-14(2,8-18)12(19)20/h5-7,9H,3-4,8H2,1-2H3,(H,17,21)(H,19,20)/t9-,14?/m0/s1
InChIKeyDPBQFPWFMXHYIT-CUVJYRNJSA-N
MW295.31 g/mol
LogP1.79
Rot. Bonds3

About 1-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122017263) has the molecular formula C14H18FN3O3 and a molecular weight of 295.31 g/mol. Its IUPAC name is 1-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122017263
Molecular FormulaC14H18FN3O3
Molecular Weight295.31 g/mol
Exact Mass295.13
IUPAC Name1-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESC[C@H](NC(=O)N1CCC(C)(C(=O)O)C1)c1cncc(F)c1
InChIInChI=1S/C14H18FN3O3/c1-9(10-5-11(15)7-16-6-10)17-13(21)18-4-3-14(2,8-18)12(19)20/h5-7,9H,3-4,8H2,1-2H3,(H,17,21)(H,19,20)/t9-,14?/m0/s1
InChIKeyDPBQFPWFMXHYIT-CUVJYRNJSA-N
XLogP1.79
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(3,5-difluoro-4-pyridinyl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122014156
1-[1-(2,5-dimethylfuran-3-yl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63147875
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
1-[[1-(4-fluorophenyl)-2-methoxyethyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 154782276
1-[[cyclopropyl(pyridin-3-yl)methyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122008111
1-(5-fluoropyridine-3-carbonyl)-3-methylpiperidine-3-carboxylic acid
CID 113452823
1-(3,3-difluorobutan-2-ylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 122080139
3-methyl-1-[1-(2-nitrophenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122009052
1-[(4-fluoro-2-iodophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 79767001
1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 107530206
1-[(2-bromo-3,5-difluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122091025

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122017263) is 1-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is C[C@H](NC(=O)N1CCC(C)(C(=O)O)C1)c1cncc(F)c1.
What is the InChIKey of 1-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is DPBQFPWFMXHYIT-CUVJYRNJSA-N. The full InChI is InChI=1S/C14H18FN3O3/c1-9(10-5-11(15)7-16-6-10)17-13(21)18-4-3-14(2,8-18)12(19)20/h5-7,9H,3-4,8H2,1-2H3,(H,17,21)(H,19,20)/t9-,14?/m0/s1.
What are the key properties of 1-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 295.31 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122017263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).