3-(1-phthalazin-1-ylpiperidin-4-yl)propanoic acid

C16H19N3O2 — CID 62216981

IUPAC3-(1-phthalazin-1-ylpiperidin-4-yl)propanoic acid
SMILESO=C(O)CCC1CCN(c2nncc3ccccc23)CC1
InChIInChI=1S/C16H19N3O2/c20-15(21)6-5-12-7-9-19(10-8-12)16-14-4-2-1-3-13(14)11-17-18-16/h1-4,11-12H,5-10H2,(H,20,21)
InChIKeyYEJCCMOUVBTWEX-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.71
Rot. Bonds4

About 3-(1-phthalazin-1-ylpiperidin-4-yl)propanoic acid

3-(1-phthalazin-1-ylpiperidin-4-yl)propanoic acid (PubChem CID 62216981) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 3-(1-phthalazin-1-ylpiperidin-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-phthalazin-1-ylpiperidin-4-yl)propanoic acid
PubChem CID62216981
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name3-(1-phthalazin-1-ylpiperidin-4-yl)propanoic acid
SMILESO=C(O)CCC1CCN(c2nncc3ccccc23)CC1
InChIInChI=1S/C16H19N3O2/c20-15(21)6-5-12-7-9-19(10-8-12)16-14-4-2-1-3-13(14)11-17-18-16/h1-4,11-12H,5-10H2,(H,20,21)
InChIKeyYEJCCMOUVBTWEX-UHFFFAOYSA-N
XLogP2.71
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-phthalazin-1-ylpiperidin-4-yl)propanoic acid?
The IUPAC name of 3-(1-phthalazin-1-ylpiperidin-4-yl)propanoic acid (CID 62216981) is 3-(1-phthalazin-1-ylpiperidin-4-yl)propanoic acid.
What is the SMILES notation for 3-(1-phthalazin-1-ylpiperidin-4-yl)propanoic acid?
The canonical SMILES for 3-(1-phthalazin-1-ylpiperidin-4-yl)propanoic acid is O=C(O)CCC1CCN(c2nncc3ccccc23)CC1.
What is the InChIKey of 3-(1-phthalazin-1-ylpiperidin-4-yl)propanoic acid?
The InChIKey is YEJCCMOUVBTWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c20-15(21)6-5-12-7-9-19(10-8-12)16-14-4-2-1-3-13(14)11-17-18-16/h1-4,11-12H,5-10H2,(H,20,21).
What are the key properties of 3-(1-phthalazin-1-ylpiperidin-4-yl)propanoic acid?
3-(1-phthalazin-1-ylpiperidin-4-yl)propanoic acid has a molecular weight of 285.35 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phthalazin-1-ylpiperidin-4-yl)propanoic acid is sourced from PubChem (CID 62216981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).