1-but-2-ynoyl-4-phenylpiperidine-4-carboxylic acid

C16H17NO3 — CID 107986588

IUPAC1-but-2-ynoyl-4-phenylpiperidine-4-carboxylic acid
SMILESCC#CC(=O)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C16H17NO3/c1-2-6-14(18)17-11-9-16(10-12-17,15(19)20)13-7-4-3-5-8-13/h3-5,7-8H,9-12H2,1H3,(H,19,20)
InChIKeyLMVMLUUHDODVAV-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.65
Rot. Bonds2

About 1-but-2-ynoyl-4-phenylpiperidine-4-carboxylic acid

1-but-2-ynoyl-4-phenylpiperidine-4-carboxylic acid (PubChem CID 107986588) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 1-but-2-ynoyl-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-but-2-ynoyl-4-phenylpiperidine-4-carboxylic acid
PubChem CID107986588
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name1-but-2-ynoyl-4-phenylpiperidine-4-carboxylic acid
SMILESCC#CC(=O)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C16H17NO3/c1-2-6-14(18)17-11-9-16(10-12-17,15(19)20)13-7-4-3-5-8-13/h3-5,7-8H,9-12H2,1H3,(H,19,20)
InChIKeyLMVMLUUHDODVAV-UHFFFAOYSA-N
XLogP1.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-2-ynoyl-4-phenylpiperidine-4-carboxylic acid?
The IUPAC name of 1-but-2-ynoyl-4-phenylpiperidine-4-carboxylic acid (CID 107986588) is 1-but-2-ynoyl-4-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-but-2-ynoyl-4-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-but-2-ynoyl-4-phenylpiperidine-4-carboxylic acid is CC#CC(=O)N1CCC(C(=O)O)(c2ccccc2)CC1.
What is the InChIKey of 1-but-2-ynoyl-4-phenylpiperidine-4-carboxylic acid?
The InChIKey is LMVMLUUHDODVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-2-6-14(18)17-11-9-16(10-12-17,15(19)20)13-7-4-3-5-8-13/h3-5,7-8H,9-12H2,1H3,(H,19,20).
What are the key properties of 1-but-2-ynoyl-4-phenylpiperidine-4-carboxylic acid?
1-but-2-ynoyl-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 271.32 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-ynoyl-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 107986588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).