4-(3-azidopropylamino)-2-ethyloxane-4-carboxylic acid

C11H20N4O3 — CID 66191072

IUPAC4-(3-azidopropylamino)-2-ethyloxane-4-carboxylic acid
SMILESCCC1CC(NCCCN=[N+]=[N-])(C(=O)O)CCO1
InChIInChI=1S/C11H20N4O3/c1-2-9-8-11(10(16)17,4-7-18-9)13-5-3-6-14-15-12/h9,13H,2-8H2,1H3,(H,16,17)
InChIKeyURXNZDQMNHVYSU-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.69
Rot. Bonds7

About 4-(3-azidopropylamino)-2-ethyloxane-4-carboxylic acid

4-(3-azidopropylamino)-2-ethyloxane-4-carboxylic acid (PubChem CID 66191072) has the molecular formula C11H20N4O3 and a molecular weight of 256.31 g/mol. Its IUPAC name is 4-(3-azidopropylamino)-2-ethyloxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(3-azidopropylamino)-2-ethyloxane-4-carboxylic acid
PubChem CID66191072
Molecular FormulaC11H20N4O3
Molecular Weight256.31 g/mol
Exact Mass256.15
IUPAC Name4-(3-azidopropylamino)-2-ethyloxane-4-carboxylic acid
SMILESCCC1CC(NCCCN=[N+]=[N-])(C(=O)O)CCO1
InChIInChI=1S/C11H20N4O3/c1-2-9-8-11(10(16)17,4-7-18-9)13-5-3-6-14-15-12/h9,13H,2-8H2,1H3,(H,16,17)
InChIKeyURXNZDQMNHVYSU-UHFFFAOYSA-N
XLogP1.69
TPSA107.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(2-azidoethylamino)-2-ethyloxane-4-carboxylate
CID 66189817
1-(3-azidopropylamino)-3-ethoxycyclobutane-1-carboxylic acid
CID 106822798
1-(3-azidopropylamino)-3-methoxycyclohexane-1-carboxylic acid
CID 106873196
methyl 1-(3-azidopropylamino)cyclopropane-1-carboxylate
CID 103439553
1-(2-azidoethylamino)cyclopropane-1-carboxylic acid
CID 103439548
1-(3-azidopropylamino)-3,5-dimethylcyclohexane-1-carboxamide
CID 66168060
3-(2-azidoethylamino)-2-methyloxolane-3-carboxylic acid
CID 82718325
1-(2-azidoethylamino)cyclopentane-1-carboxylic acid
CID 66189809
1-(3-azidopropylamino)-3,4-dimethylcyclohexane-1-carboxamide
CID 66167419
1-(3-azidopropylamino)-3-ethoxycyclobutane-1-carboxamide
CID 106822803
1-(2-azidoethylamino)-4,4-dimethylcyclohexane-1-carboxylic acid
CID 66190207
ethyl 4-(3-azidopropylamino)-2-ethyl-2-methyloxane-4-carboxylate
CID 66189933

Frequently Asked Questions

What is the IUPAC name of 4-(3-azidopropylamino)-2-ethyloxane-4-carboxylic acid?
The IUPAC name of 4-(3-azidopropylamino)-2-ethyloxane-4-carboxylic acid (CID 66191072) is 4-(3-azidopropylamino)-2-ethyloxane-4-carboxylic acid.
What is the SMILES notation for 4-(3-azidopropylamino)-2-ethyloxane-4-carboxylic acid?
The canonical SMILES for 4-(3-azidopropylamino)-2-ethyloxane-4-carboxylic acid is CCC1CC(NCCCN=[N+]=[N-])(C(=O)O)CCO1.
What is the InChIKey of 4-(3-azidopropylamino)-2-ethyloxane-4-carboxylic acid?
The InChIKey is URXNZDQMNHVYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4O3/c1-2-9-8-11(10(16)17,4-7-18-9)13-5-3-6-14-15-12/h9,13H,2-8H2,1H3,(H,16,17).
What are the key properties of 4-(3-azidopropylamino)-2-ethyloxane-4-carboxylic acid?
4-(3-azidopropylamino)-2-ethyloxane-4-carboxylic acid has a molecular weight of 256.31 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-azidopropylamino)-2-ethyloxane-4-carboxylic acid is sourced from PubChem (CID 66191072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).