4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-hydroxy-2-oxobutanoic acid

C23H26ClNO4 — CID 102515549

IUPAC4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-hydroxy-2-oxobutanoic acid
SMILESO=C(O)C(=O)CC(O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H26ClNO4/c24-19-8-6-17(7-9-19)15-23(21(27)14-20(26)22(28)29)10-12-25(13-11-23)16-18-4-2-1-3-5-18/h1-9,21,27H,10-16H2,(H,28,29)
InChIKeyPLMJYIWLCWVJJD-UHFFFAOYSA-N
MW415.92 g/mol
LogP3.57
Rot. Bonds8

About 4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-hydroxy-2-oxobutanoic acid

4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-hydroxy-2-oxobutanoic acid (PubChem CID 102515549) has the molecular formula C23H26ClNO4 and a molecular weight of 415.92 g/mol. Its IUPAC name is 4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-hydroxy-2-oxobutanoic acid.

Molecular Properties

Compound Name4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-hydroxy-2-oxobutanoic acid
PubChem CID102515549
Molecular FormulaC23H26ClNO4
Molecular Weight415.92 g/mol
Exact Mass415.16
IUPAC Name4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-hydroxy-2-oxobutanoic acid
SMILESO=C(O)C(=O)CC(O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H26ClNO4/c24-19-8-6-17(7-9-19)15-23(21(27)14-20(26)22(28)29)10-12-25(13-11-23)16-18-4-2-1-3-5-18/h1-9,21,27H,10-16H2,(H,28,29)
InChIKeyPLMJYIWLCWVJJD-UHFFFAOYSA-N
XLogP3.57
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-hydroxy-2-oxobutanoic acid?
The IUPAC name of 4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-hydroxy-2-oxobutanoic acid (CID 102515549) is 4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-hydroxy-2-oxobutanoic acid.
What is the SMILES notation for 4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-hydroxy-2-oxobutanoic acid?
The canonical SMILES for 4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-hydroxy-2-oxobutanoic acid is O=C(O)C(=O)CC(O)C1(Cc2ccc(Cl)cc2)CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-hydroxy-2-oxobutanoic acid?
The InChIKey is PLMJYIWLCWVJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClNO4/c24-19-8-6-17(7-9-19)15-23(21(27)14-20(26)22(28)29)10-12-25(13-11-23)16-18-4-2-1-3-5-18/h1-9,21,27H,10-16H2,(H,28,29).
What are the key properties of 4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-hydroxy-2-oxobutanoic acid?
4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-hydroxy-2-oxobutanoic acid has a molecular weight of 415.92 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-benzyl-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-hydroxy-2-oxobutanoic acid is sourced from PubChem (CID 102515549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).