1-(hex-5-ynylcarbamoyl)-4-methylpiperidine-4-carboxylic acid

C14H22N2O3 — CID 106215938

IUPAC1-(hex-5-ynylcarbamoyl)-4-methylpiperidine-4-carboxylic acid
SMILESC#CCCCCNC(=O)N1CCC(C)(C(=O)O)CC1
InChIInChI=1S/C14H22N2O3/c1-3-4-5-6-9-15-13(19)16-10-7-14(2,8-11-16)12(17)18/h1H,4-11H2,2H3,(H,15,19)(H,17,18)
InChIKeyXZOFGNXQFDOZEK-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.69
Rot. Bonds5

About 1-(hex-5-ynylcarbamoyl)-4-methylpiperidine-4-carboxylic acid

1-(hex-5-ynylcarbamoyl)-4-methylpiperidine-4-carboxylic acid (PubChem CID 106215938) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-(hex-5-ynylcarbamoyl)-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(hex-5-ynylcarbamoyl)-4-methylpiperidine-4-carboxylic acid
PubChem CID106215938
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name1-(hex-5-ynylcarbamoyl)-4-methylpiperidine-4-carboxylic acid
SMILESC#CCCCCNC(=O)N1CCC(C)(C(=O)O)CC1
InChIInChI=1S/C14H22N2O3/c1-3-4-5-6-9-15-13(19)16-10-7-14(2,8-11-16)12(17)18/h1H,4-11H2,2H3,(H,15,19)(H,17,18)
InChIKeyXZOFGNXQFDOZEK-UHFFFAOYSA-N
XLogP1.69
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(hex-5-ynylcarbamoyl)-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(hex-5-ynylcarbamoyl)-4-methylpiperidine-4-carboxylic acid (CID 106215938) is 1-(hex-5-ynylcarbamoyl)-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(hex-5-ynylcarbamoyl)-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(hex-5-ynylcarbamoyl)-4-methylpiperidine-4-carboxylic acid is C#CCCCCNC(=O)N1CCC(C)(C(=O)O)CC1.
What is the InChIKey of 1-(hex-5-ynylcarbamoyl)-4-methylpiperidine-4-carboxylic acid?
The InChIKey is XZOFGNXQFDOZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-3-4-5-6-9-15-13(19)16-10-7-14(2,8-11-16)12(17)18/h1H,4-11H2,2H3,(H,15,19)(H,17,18).
What are the key properties of 1-(hex-5-ynylcarbamoyl)-4-methylpiperidine-4-carboxylic acid?
1-(hex-5-ynylcarbamoyl)-4-methylpiperidine-4-carboxylic acid has a molecular weight of 266.34 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hex-5-ynylcarbamoyl)-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 106215938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).