4-[6-(2H-triazol-4-yl)hexanoylamino]piperidine-1-carboxylic acid

C14H23N5O3 — CID 90219234

IUPAC4-[6-(2H-triazol-4-yl)hexanoylamino]piperidine-1-carboxylic acid
SMILESO=C(CCCCCc1cn[nH]n1)NC1CCN(C(=O)O)CC1
InChIInChI=1S/C14H23N5O3/c20-13(5-3-1-2-4-12-10-15-18-17-12)16-11-6-8-19(9-7-11)14(21)22/h10-11H,1-9H2,(H,16,20)(H,21,22)(H,15,17,18)
InChIKeyHYOPNLQEZQUBDE-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.17
Rot. Bonds7

About 4-[6-(2H-triazol-4-yl)hexanoylamino]piperidine-1-carboxylic acid

4-[6-(2H-triazol-4-yl)hexanoylamino]piperidine-1-carboxylic acid (PubChem CID 90219234) has the molecular formula C14H23N5O3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 4-[6-(2H-triazol-4-yl)hexanoylamino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-(2H-triazol-4-yl)hexanoylamino]piperidine-1-carboxylic acid
PubChem CID90219234
Molecular FormulaC14H23N5O3
Molecular Weight309.37 g/mol
Exact Mass309.18
IUPAC Name4-[6-(2H-triazol-4-yl)hexanoylamino]piperidine-1-carboxylic acid
SMILESO=C(CCCCCc1cn[nH]n1)NC1CCN(C(=O)O)CC1
InChIInChI=1S/C14H23N5O3/c20-13(5-3-1-2-4-12-10-15-18-17-12)16-11-6-8-19(9-7-11)14(21)22/h10-11H,1-9H2,(H,16,20)(H,21,22)(H,15,17,18)
InChIKeyHYOPNLQEZQUBDE-UHFFFAOYSA-N
XLogP1.17
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(2H-triazol-4-yl)hexanoylamino]piperidine-1-carboxylic acid?
The IUPAC name of 4-[6-(2H-triazol-4-yl)hexanoylamino]piperidine-1-carboxylic acid (CID 90219234) is 4-[6-(2H-triazol-4-yl)hexanoylamino]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[6-(2H-triazol-4-yl)hexanoylamino]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[6-(2H-triazol-4-yl)hexanoylamino]piperidine-1-carboxylic acid is O=C(CCCCCc1cn[nH]n1)NC1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[6-(2H-triazol-4-yl)hexanoylamino]piperidine-1-carboxylic acid?
The InChIKey is HYOPNLQEZQUBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O3/c20-13(5-3-1-2-4-12-10-15-18-17-12)16-11-6-8-19(9-7-11)14(21)22/h10-11H,1-9H2,(H,16,20)(H,21,22)(H,15,17,18).
What are the key properties of 4-[6-(2H-triazol-4-yl)hexanoylamino]piperidine-1-carboxylic acid?
4-[6-(2H-triazol-4-yl)hexanoylamino]piperidine-1-carboxylic acid has a molecular weight of 309.37 g/mol, XLogP of 1.17, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2H-triazol-4-yl)hexanoylamino]piperidine-1-carboxylic acid is sourced from PubChem (CID 90219234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).