1-(3-azidopropylamino)-3-ethoxycyclobutane-1-carboxylic acid

C10H18N4O3 — CID 106822798

IUPAC1-(3-azidopropylamino)-3-ethoxycyclobutane-1-carboxylic acid
SMILESCCOC1CC(NCCCN=[N+]=[N-])(C(=O)O)C1
InChIInChI=1S/C10H18N4O3/c1-2-17-8-6-10(7-8,9(15)16)12-4-3-5-13-14-11/h8,12H,2-7H2,1H3,(H,15,16)
InChIKeyHAWGQWKEYRWKFK-UHFFFAOYSA-N
MW242.28 g/mol
LogP1.30
Rot. Bonds8

About 1-(3-azidopropylamino)-3-ethoxycyclobutane-1-carboxylic acid

1-(3-azidopropylamino)-3-ethoxycyclobutane-1-carboxylic acid (PubChem CID 106822798) has the molecular formula C10H18N4O3 and a molecular weight of 242.28 g/mol. Its IUPAC name is 1-(3-azidopropylamino)-3-ethoxycyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-azidopropylamino)-3-ethoxycyclobutane-1-carboxylic acid
PubChem CID106822798
Molecular FormulaC10H18N4O3
Molecular Weight242.28 g/mol
Exact Mass242.14
IUPAC Name1-(3-azidopropylamino)-3-ethoxycyclobutane-1-carboxylic acid
SMILESCCOC1CC(NCCCN=[N+]=[N-])(C(=O)O)C1
InChIInChI=1S/C10H18N4O3/c1-2-17-8-6-10(7-8,9(15)16)12-4-3-5-13-14-11/h8,12H,2-7H2,1H3,(H,15,16)
InChIKeyHAWGQWKEYRWKFK-UHFFFAOYSA-N
XLogP1.30
TPSA107.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.30
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-azidopropylamino)-3-ethoxycyclobutane-1-carboxylic acid?
The IUPAC name of 1-(3-azidopropylamino)-3-ethoxycyclobutane-1-carboxylic acid (CID 106822798) is 1-(3-azidopropylamino)-3-ethoxycyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(3-azidopropylamino)-3-ethoxycyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(3-azidopropylamino)-3-ethoxycyclobutane-1-carboxylic acid is CCOC1CC(NCCCN=[N+]=[N-])(C(=O)O)C1.
What is the InChIKey of 1-(3-azidopropylamino)-3-ethoxycyclobutane-1-carboxylic acid?
The InChIKey is HAWGQWKEYRWKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O3/c1-2-17-8-6-10(7-8,9(15)16)12-4-3-5-13-14-11/h8,12H,2-7H2,1H3,(H,15,16).
What are the key properties of 1-(3-azidopropylamino)-3-ethoxycyclobutane-1-carboxylic acid?
1-(3-azidopropylamino)-3-ethoxycyclobutane-1-carboxylic acid has a molecular weight of 242.28 g/mol, XLogP of 1.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azidopropylamino)-3-ethoxycyclobutane-1-carboxylic acid is sourced from PubChem (CID 106822798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).