4-[2-(7-methyl-6-prop-1-ynyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylic acid

C19H22N2O3 — CID 68924980

About 4-[2-(7-methyl-6-prop-1-ynyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylic acid

4-[2-(7-methyl-6-prop-1-ynyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylic acid (PubChem CID 68924980) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 4-[2-(7-methyl-6-prop-1-ynyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-(7-methyl-6-prop-1-ynyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylic acid
• PubChem CID: 68924980
• Molecular Formula: C19H22N2O3
• Molecular Weight: 326.40 g/mol
• Exact Mass: 326.16
• IUPAC Name: 4-[2-(7-methyl-6-prop-1-ynyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylic acid
• SMILES: CC#Cc1ccc2c(CCC3CCN(C(=O)O)CC3)noc2c1C
• InChI: InChI=1S/C19H22N2O3/c1-3-4-15-6-7-16-17(20-24-18(16)13(15)2)8-5-14-9-11-21(12-10-14)19(22)23/h6-7,14H,5,8-12H2,1-2H3,(H,22,23)
• InChIKey: XXFKSNRHLFGWIX-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 66.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	326.40
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(7-methyl-6-prop-1-ynyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylic acid?

The IUPAC name of 4-[2-(7-methyl-6-prop-1-ynyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylic acid (CID 68924980) is 4-[2-(7-methyl-6-prop-1-ynyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[2-(7-methyl-6-prop-1-ynyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[2-(7-methyl-6-prop-1-ynyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylic acid is CC#Cc1ccc2c(CCC3CCN(C(=O)O)CC3)noc2c1C.

What is the InChIKey of 4-[2-(7-methyl-6-prop-1-ynyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylic acid?

The InChIKey is XXFKSNRHLFGWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-3-4-15-6-7-16-17(20-24-18(16)13(15)2)8-5-14-9-11-21(12-10-14)19(22)23/h6-7,14H,5,8-12H2,1-2H3,(H,22,23).

What are the key properties of 4-[2-(7-methyl-6-prop-1-ynyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylic acid?

4-[2-(7-methyl-6-prop-1-ynyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylic acid has a molecular weight of 326.40 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(7-methyl-6-prop-1-ynyl-1,2-benzoxazol-3-yl)ethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 68924980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).