2-(3-azidopropylamino)-2-cyclohex-3-en-1-ylacetic acid

C11H18N4O2 — CID 66189904

IUPAC2-(3-azidopropylamino)-2-cyclohex-3-en-1-ylacetic acid
SMILES[N-]=[N+]=NCCCNC(C(=O)O)C1CC=CCC1
InChIInChI=1S/C11H18N4O2/c12-15-14-8-4-7-13-10(11(16)17)9-5-2-1-3-6-9/h1-2,9-10,13H,3-8H2,(H,16,17)
InChIKeyZJQWCCJQSOLLII-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.09
Rot. Bonds7

About 2-(3-azidopropylamino)-2-cyclohex-3-en-1-ylacetic acid

2-(3-azidopropylamino)-2-cyclohex-3-en-1-ylacetic acid (PubChem CID 66189904) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-(3-azidopropylamino)-2-cyclohex-3-en-1-ylacetic acid.

Molecular Properties

Compound Name2-(3-azidopropylamino)-2-cyclohex-3-en-1-ylacetic acid
PubChem CID66189904
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Name2-(3-azidopropylamino)-2-cyclohex-3-en-1-ylacetic acid
SMILES[N-]=[N+]=NCCCNC(C(=O)O)C1CC=CCC1
InChIInChI=1S/C11H18N4O2/c12-15-14-8-4-7-13-10(11(16)17)9-5-2-1-3-6-9/h1-2,9-10,13H,3-8H2,(H,16,17)
InChIKeyZJQWCCJQSOLLII-UHFFFAOYSA-N
XLogP2.09
TPSA98.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-azidopropylamino)-2-cyclohex-3-en-1-ylacetic acid?
The IUPAC name of 2-(3-azidopropylamino)-2-cyclohex-3-en-1-ylacetic acid (CID 66189904) is 2-(3-azidopropylamino)-2-cyclohex-3-en-1-ylacetic acid.
What is the SMILES notation for 2-(3-azidopropylamino)-2-cyclohex-3-en-1-ylacetic acid?
The canonical SMILES for 2-(3-azidopropylamino)-2-cyclohex-3-en-1-ylacetic acid is [N-]=[N+]=NCCCNC(C(=O)O)C1CC=CCC1.
What is the InChIKey of 2-(3-azidopropylamino)-2-cyclohex-3-en-1-ylacetic acid?
The InChIKey is ZJQWCCJQSOLLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2/c12-15-14-8-4-7-13-10(11(16)17)9-5-2-1-3-6-9/h1-2,9-10,13H,3-8H2,(H,16,17).
What are the key properties of 2-(3-azidopropylamino)-2-cyclohex-3-en-1-ylacetic acid?
2-(3-azidopropylamino)-2-cyclohex-3-en-1-ylacetic acid has a molecular weight of 238.29 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azidopropylamino)-2-cyclohex-3-en-1-ylacetic acid is sourced from PubChem (CID 66189904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).