2-amino-3-[1-[(2Z)-cyclooct-2-en-1-yl]triazol-4-yl]propanoic acid

C13H20N4O2 — CID 166311819

IUPAC2-amino-3-[1-[(2Z)-cyclooct-2-en-1-yl]triazol-4-yl]propanoic acid
SMILESNC(Cc1cn(C2/C=C\CCCCC2)nn1)C(=O)O
InChIInChI=1S/C13H20N4O2/c14-12(13(18)19)8-10-9-17(16-15-10)11-6-4-2-1-3-5-7-11/h4,6,9,11-12H,1-3,5,7-8,14H2,(H,18,19)/b6-4-
InChIKeyONLLVNIOUWOCQK-XQRVVYSFSA-N
MW264.33 g/mol
LogP1.29
Rot. Bonds4

About 2-amino-3-[1-[(2Z)-cyclooct-2-en-1-yl]triazol-4-yl]propanoic acid

2-amino-3-[1-[(2Z)-cyclooct-2-en-1-yl]triazol-4-yl]propanoic acid (PubChem CID 166311819) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 2-amino-3-[1-[(2Z)-cyclooct-2-en-1-yl]triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[1-[(2Z)-cyclooct-2-en-1-yl]triazol-4-yl]propanoic acid
PubChem CID166311819
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name2-amino-3-[1-[(2Z)-cyclooct-2-en-1-yl]triazol-4-yl]propanoic acid
SMILESNC(Cc1cn(C2/C=C\CCCCC2)nn1)C(=O)O
InChIInChI=1S/C13H20N4O2/c14-12(13(18)19)8-10-9-17(16-15-10)11-6-4-2-1-3-5-7-11/h4,6,9,11-12H,1-3,5,7-8,14H2,(H,18,19)/b6-4-
InChIKeyONLLVNIOUWOCQK-XQRVVYSFSA-N
XLogP1.29
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-[(2Z)-cyclooct-2-en-1-yl]triazol-4-yl]propanoic acid?
The IUPAC name of 2-amino-3-[1-[(2Z)-cyclooct-2-en-1-yl]triazol-4-yl]propanoic acid (CID 166311819) is 2-amino-3-[1-[(2Z)-cyclooct-2-en-1-yl]triazol-4-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[1-[(2Z)-cyclooct-2-en-1-yl]triazol-4-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[1-[(2Z)-cyclooct-2-en-1-yl]triazol-4-yl]propanoic acid is NC(Cc1cn(C2/C=C\CCCCC2)nn1)C(=O)O.
What is the InChIKey of 2-amino-3-[1-[(2Z)-cyclooct-2-en-1-yl]triazol-4-yl]propanoic acid?
The InChIKey is ONLLVNIOUWOCQK-XQRVVYSFSA-N. The full InChI is InChI=1S/C13H20N4O2/c14-12(13(18)19)8-10-9-17(16-15-10)11-6-4-2-1-3-5-7-11/h4,6,9,11-12H,1-3,5,7-8,14H2,(H,18,19)/b6-4-.
What are the key properties of 2-amino-3-[1-[(2Z)-cyclooct-2-en-1-yl]triazol-4-yl]propanoic acid?
2-amino-3-[1-[(2Z)-cyclooct-2-en-1-yl]triazol-4-yl]propanoic acid has a molecular weight of 264.33 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-[(2Z)-cyclooct-2-en-1-yl]triazol-4-yl]propanoic acid is sourced from PubChem (CID 166311819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).