3-[2-[[1-(2-fluorophenyl)-2-oxopiperidin-3-yl]carbamoyl]phenyl]propanoic acid

C21H21FN2O4 — CID 154788548

IUPAC3-[2-[[1-(2-fluorophenyl)-2-oxopiperidin-3-yl]carbamoyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1C(=O)NC1CCCN(c2ccccc2F)C1=O
InChIInChI=1S/C21H21FN2O4/c22-16-8-3-4-10-18(16)24-13-5-9-17(21(24)28)23-20(27)15-7-2-1-6-14(15)11-12-19(25)26/h1-4,6-8,10,17H,5,9,11-13H2,(H,23,27)(H,25,26)
InChIKeyPRHZAKSLSXWHNQ-UHFFFAOYSA-N
MW384.41 g/mol
LogP2.77
Rot. Bonds6

About 3-[2-[[1-(2-fluorophenyl)-2-oxopiperidin-3-yl]carbamoyl]phenyl]propanoic acid

3-[2-[[1-(2-fluorophenyl)-2-oxopiperidin-3-yl]carbamoyl]phenyl]propanoic acid (PubChem CID 154788548) has the molecular formula C21H21FN2O4 and a molecular weight of 384.41 g/mol. Its IUPAC name is 3-[2-[[1-(2-fluorophenyl)-2-oxopiperidin-3-yl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[1-(2-fluorophenyl)-2-oxopiperidin-3-yl]carbamoyl]phenyl]propanoic acid
PubChem CID154788548
Molecular FormulaC21H21FN2O4
Molecular Weight384.41 g/mol
Exact Mass384.15
IUPAC Name3-[2-[[1-(2-fluorophenyl)-2-oxopiperidin-3-yl]carbamoyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1C(=O)NC1CCCN(c2ccccc2F)C1=O
InChIInChI=1S/C21H21FN2O4/c22-16-8-3-4-10-18(16)24-13-5-9-17(21(24)28)23-20(27)15-7-2-1-6-14(15)11-12-19(25)26/h1-4,6-8,10,17H,5,9,11-13H2,(H,23,27)(H,25,26)
InChIKeyPRHZAKSLSXWHNQ-UHFFFAOYSA-N
XLogP2.77
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-(2-fluorophenyl)-2-oxopiperidin-3-yl]carbamoyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-[[1-(2-fluorophenyl)-2-oxopiperidin-3-yl]carbamoyl]phenyl]propanoic acid (CID 154788548) is 3-[2-[[1-(2-fluorophenyl)-2-oxopiperidin-3-yl]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[[1-(2-fluorophenyl)-2-oxopiperidin-3-yl]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[[1-(2-fluorophenyl)-2-oxopiperidin-3-yl]carbamoyl]phenyl]propanoic acid is O=C(O)CCc1ccccc1C(=O)NC1CCCN(c2ccccc2F)C1=O.
What is the InChIKey of 3-[2-[[1-(2-fluorophenyl)-2-oxopiperidin-3-yl]carbamoyl]phenyl]propanoic acid?
The InChIKey is PRHZAKSLSXWHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4/c22-16-8-3-4-10-18(16)24-13-5-9-17(21(24)28)23-20(27)15-7-2-1-6-14(15)11-12-19(25)26/h1-4,6-8,10,17H,5,9,11-13H2,(H,23,27)(H,25,26).
What are the key properties of 3-[2-[[1-(2-fluorophenyl)-2-oxopiperidin-3-yl]carbamoyl]phenyl]propanoic acid?
3-[2-[[1-(2-fluorophenyl)-2-oxopiperidin-3-yl]carbamoyl]phenyl]propanoic acid has a molecular weight of 384.41 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[1-(2-fluorophenyl)-2-oxopiperidin-3-yl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 154788548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).