4-(2-naphthalen-2-ylethynyl)piperidine-1-carboxylic acid

C18H17NO2 — CID 67084390

IUPAC4-(2-naphthalen-2-ylethynyl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(C#Cc2ccc3ccccc3c2)CC1
InChIInChI=1S/C18H17NO2/c20-18(21)19-11-9-14(10-12-19)5-6-15-7-8-16-3-1-2-4-17(16)13-15/h1-4,7-8,13-14H,9-12H2,(H,20,21)
InChIKeyJIAVMWKHAFNXRJ-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.58
Rot. Bonds

About 4-(2-naphthalen-2-ylethynyl)piperidine-1-carboxylic acid

4-(2-naphthalen-2-ylethynyl)piperidine-1-carboxylic acid (PubChem CID 67084390) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-(2-naphthalen-2-ylethynyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-naphthalen-2-ylethynyl)piperidine-1-carboxylic acid
PubChem CID67084390
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name4-(2-naphthalen-2-ylethynyl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(C#Cc2ccc3ccccc3c2)CC1
InChIInChI=1S/C18H17NO2/c20-18(21)19-11-9-14(10-12-19)5-6-15-7-8-16-3-1-2-4-17(16)13-15/h1-4,7-8,13-14H,9-12H2,(H,20,21)
InChIKeyJIAVMWKHAFNXRJ-UHFFFAOYSA-N
XLogP3.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 4-(2-naphthalen-2-ylethynyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-(2-naphthalen-2-ylethynyl)piperidine-1-carboxylic acid (CID 67084390) is 4-(2-naphthalen-2-ylethynyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(2-naphthalen-2-ylethynyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(2-naphthalen-2-ylethynyl)piperidine-1-carboxylic acid is O=C(O)N1CCC(C#Cc2ccc3ccccc3c2)CC1.
What is the InChIKey of 4-(2-naphthalen-2-ylethynyl)piperidine-1-carboxylic acid?
The InChIKey is JIAVMWKHAFNXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c20-18(21)19-11-9-14(10-12-19)5-6-15-7-8-16-3-1-2-4-17(16)13-15/h1-4,7-8,13-14H,9-12H2,(H,20,21).
What are the key properties of 4-(2-naphthalen-2-ylethynyl)piperidine-1-carboxylic acid?
4-(2-naphthalen-2-ylethynyl)piperidine-1-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 3.58, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-naphthalen-2-ylethynyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 67084390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).