1-butyl-6-oxo-2-phenylpiperidine-3-carboxylic acid

C16H21NO3 — CID 4309781

IUPAC1-butyl-6-oxo-2-phenylpiperidine-3-carboxylic acid
SMILESCCCCN1C(=O)CCC(C(=O)O)C1c1ccccc1
InChIInChI=1S/C16H21NO3/c1-2-3-11-17-14(18)10-9-13(16(19)20)15(17)12-7-5-4-6-8-12/h4-8,13,15H,2-3,9-11H2,1H3,(H,19,20)
InChIKeyKHXCQUSPYYEVLX-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.85
Rot. Bonds5

About 1-butyl-6-oxo-2-phenylpiperidine-3-carboxylic acid

1-butyl-6-oxo-2-phenylpiperidine-3-carboxylic acid (PubChem CID 4309781) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-butyl-6-oxo-2-phenylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-butyl-6-oxo-2-phenylpiperidine-3-carboxylic acid
PubChem CID4309781
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name1-butyl-6-oxo-2-phenylpiperidine-3-carboxylic acid
SMILESCCCCN1C(=O)CCC(C(=O)O)C1c1ccccc1
InChIInChI=1S/C16H21NO3/c1-2-3-11-17-14(18)10-9-13(16(19)20)15(17)12-7-5-4-6-8-12/h4-8,13,15H,2-3,9-11H2,1H3,(H,19,20)
InChIKeyKHXCQUSPYYEVLX-UHFFFAOYSA-N
XLogP2.85
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 ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-6-oxo-2-phenylpiperidine-3-carboxylic acid?
The IUPAC name of 1-butyl-6-oxo-2-phenylpiperidine-3-carboxylic acid (CID 4309781) is 1-butyl-6-oxo-2-phenylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-butyl-6-oxo-2-phenylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-butyl-6-oxo-2-phenylpiperidine-3-carboxylic acid is CCCCN1C(=O)CCC(C(=O)O)C1c1ccccc1.
What is the InChIKey of 1-butyl-6-oxo-2-phenylpiperidine-3-carboxylic acid?
The InChIKey is KHXCQUSPYYEVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-2-3-11-17-14(18)10-9-13(16(19)20)15(17)12-7-5-4-6-8-12/h4-8,13,15H,2-3,9-11H2,1H3,(H,19,20).
What are the key properties of 1-butyl-6-oxo-2-phenylpiperidine-3-carboxylic acid?
1-butyl-6-oxo-2-phenylpiperidine-3-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-6-oxo-2-phenylpiperidine-3-carboxylic acid is sourced from PubChem (CID 4309781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).