3-fluoro-1-[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]pyrrolidine-3-carboxylic acid

C17H28FN3O4 — CID 119258388

IUPAC3-fluoro-1-[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)CNC(=O)N1CCCC(CC(=O)N2CCC(F)(C(=O)O)C2)C1
InChIInChI=1S/C17H28FN3O4/c1-12(2)9-19-16(25)20-6-3-4-13(10-20)8-14(22)21-7-5-17(18,11-21)15(23)24/h12-13H,3-11H2,1-2H3,(H,19,25)(H,23,24)
InChIKeyWRHBAUQFYOWPGA-UHFFFAOYSA-N
MW357.43 g/mol
LogP1.48
Rot. Bonds5

About 3-fluoro-1-[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]pyrrolidine-3-carboxylic acid

3-fluoro-1-[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 119258388) has the molecular formula C17H28FN3O4 and a molecular weight of 357.43 g/mol. Its IUPAC name is 3-fluoro-1-[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]pyrrolidine-3-carboxylic acid
PubChem CID119258388
Molecular FormulaC17H28FN3O4
Molecular Weight357.43 g/mol
Exact Mass357.21
IUPAC Name3-fluoro-1-[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)CNC(=O)N1CCCC(CC(=O)N2CCC(F)(C(=O)O)C2)C1
InChIInChI=1S/C17H28FN3O4/c1-12(2)9-19-16(25)20-6-3-4-13(10-20)8-14(22)21-7-5-17(18,11-21)15(23)24/h12-13H,3-11H2,1-2H3,(H,19,25)(H,23,24)
InChIKeyWRHBAUQFYOWPGA-UHFFFAOYSA-N
XLogP1.48
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]pyrrolidine-3-carboxylic acid (CID 119258388) is 3-fluoro-1-[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]pyrrolidine-3-carboxylic acid is CC(C)CNC(=O)N1CCCC(CC(=O)N2CCC(F)(C(=O)O)C2)C1.
What is the InChIKey of 3-fluoro-1-[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is WRHBAUQFYOWPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FN3O4/c1-12(2)9-19-16(25)20-6-3-4-13(10-20)8-14(22)21-7-5-17(18,11-21)15(23)24/h12-13H,3-11H2,1-2H3,(H,19,25)(H,23,24).
What are the key properties of 3-fluoro-1-[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]pyrrolidine-3-carboxylic acid?
3-fluoro-1-[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 357.43 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).