2-methyl-3-oxo-3-[2-(3-phenylpropyl)piperidin-1-yl]propanoic acid

C18H25NO3 — CID 122066644

IUPAC2-methyl-3-oxo-3-[2-(3-phenylpropyl)piperidin-1-yl]propanoic acid
SMILESCC(C(=O)O)C(=O)N1CCCCC1CCCc1ccccc1
InChIInChI=1S/C18H25NO3/c1-14(18(21)22)17(20)19-13-6-5-11-16(19)12-7-10-15-8-3-2-4-9-15/h2-4,8-9,14,16H,5-7,10-13H2,1H3,(H,21,22)
InChIKeyMGHRNMMHZFNMRD-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.11
Rot. Bonds6

About 2-methyl-3-oxo-3-[2-(3-phenylpropyl)piperidin-1-yl]propanoic acid

2-methyl-3-oxo-3-[2-(3-phenylpropyl)piperidin-1-yl]propanoic acid (PubChem CID 122066644) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-[2-(3-phenylpropyl)piperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-3-[2-(3-phenylpropyl)piperidin-1-yl]propanoic acid
PubChem CID122066644
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name2-methyl-3-oxo-3-[2-(3-phenylpropyl)piperidin-1-yl]propanoic acid
SMILESCC(C(=O)O)C(=O)N1CCCCC1CCCc1ccccc1
InChIInChI=1S/C18H25NO3/c1-14(18(21)22)17(20)19-13-6-5-11-16(19)12-7-10-15-8-3-2-4-9-15/h2-4,8-9,14,16H,5-7,10-13H2,1H3,(H,21,22)
InChIKeyMGHRNMMHZFNMRD-UHFFFAOYSA-N
XLogP3.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-[2-(3-phenylpropyl)piperidin-1-yl]propanoic acid?
The IUPAC name of 2-methyl-3-oxo-3-[2-(3-phenylpropyl)piperidin-1-yl]propanoic acid (CID 122066644) is 2-methyl-3-oxo-3-[2-(3-phenylpropyl)piperidin-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-3-oxo-3-[2-(3-phenylpropyl)piperidin-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-3-oxo-3-[2-(3-phenylpropyl)piperidin-1-yl]propanoic acid is CC(C(=O)O)C(=O)N1CCCCC1CCCc1ccccc1.
What is the InChIKey of 2-methyl-3-oxo-3-[2-(3-phenylpropyl)piperidin-1-yl]propanoic acid?
The InChIKey is MGHRNMMHZFNMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-14(18(21)22)17(20)19-13-6-5-11-16(19)12-7-10-15-8-3-2-4-9-15/h2-4,8-9,14,16H,5-7,10-13H2,1H3,(H,21,22).
What are the key properties of 2-methyl-3-oxo-3-[2-(3-phenylpropyl)piperidin-1-yl]propanoic acid?
2-methyl-3-oxo-3-[2-(3-phenylpropyl)piperidin-1-yl]propanoic acid has a molecular weight of 303.40 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-3-[2-(3-phenylpropyl)piperidin-1-yl]propanoic acid is sourced from PubChem (CID 122066644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).