4-(4-benzylpiperidin-1-yl)-4-oxobutanoic acid

C16H21NO3 — CID 756909

IUPAC4-(4-benzylpiperidin-1-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C16H21NO3/c18-15(6-7-16(19)20)17-10-8-14(9-11-17)12-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,19,20)
InChIKeyNKQRNQCDIFTXAG-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.33
Rot. Bonds5

About 4-(4-benzylpiperidin-1-yl)-4-oxobutanoic acid

4-(4-benzylpiperidin-1-yl)-4-oxobutanoic acid (PubChem CID 756909) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-(4-benzylpiperidin-1-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-benzylpiperidin-1-yl)-4-oxobutanoic acid
PubChem CID756909
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name4-(4-benzylpiperidin-1-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C16H21NO3/c18-15(6-7-16(19)20)17-10-8-14(9-11-17)12-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,19,20)
InChIKeyNKQRNQCDIFTXAG-UHFFFAOYSA-N
XLogP2.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperidin-1-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(4-benzylpiperidin-1-yl)-4-oxobutanoic acid (CID 756909) is 4-(4-benzylpiperidin-1-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-benzylpiperidin-1-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-benzylpiperidin-1-yl)-4-oxobutanoic acid is O=C(O)CCC(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 4-(4-benzylpiperidin-1-yl)-4-oxobutanoic acid?
The InChIKey is NKQRNQCDIFTXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c18-15(6-7-16(19)20)17-10-8-14(9-11-17)12-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,19,20).
What are the key properties of 4-(4-benzylpiperidin-1-yl)-4-oxobutanoic acid?
4-(4-benzylpiperidin-1-yl)-4-oxobutanoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperidin-1-yl)-4-oxobutanoic acid is sourced from PubChem (CID 756909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).