6-azido-3-(dipropylamino)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C13H19N5O3 — CID 57209636

IUPAC6-azido-3-(dipropylamino)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCCCN(CCC)C1=C(C(=O)O)N2C(=O)C(N=[N+]=[N-])C2C1
InChIInChI=1S/C13H19N5O3/c1-3-5-17(6-4-2)9-7-8-10(15-16-14)12(19)18(8)11(9)13(20)21/h8,10H,3-7H2,1-2H3,(H,20,21)
InChIKeyOKFARDINWISHFL-UHFFFAOYSA-N
MW293.33 g/mol
LogP1.70
Rot. Bonds7

About 6-azido-3-(dipropylamino)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

6-azido-3-(dipropylamino)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 57209636) has the molecular formula C13H19N5O3 and a molecular weight of 293.33 g/mol. Its IUPAC name is 6-azido-3-(dipropylamino)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name6-azido-3-(dipropylamino)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID57209636
Molecular FormulaC13H19N5O3
Molecular Weight293.33 g/mol
Exact Mass293.15
IUPAC Name6-azido-3-(dipropylamino)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCCCN(CCC)C1=C(C(=O)O)N2C(=O)C(N=[N+]=[N-])C2C1
InChIInChI=1S/C13H19N5O3/c1-3-5-17(6-4-2)9-7-8-10(15-16-14)12(19)18(8)11(9)13(20)21/h8,10H,3-7H2,1-2H3,(H,20,21)
InChIKeyOKFARDINWISHFL-UHFFFAOYSA-N
XLogP1.70
TPSA109.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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 6-azido-3-(dipropylamino)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of 6-azido-3-(dipropylamino)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 57209636) is 6-azido-3-(dipropylamino)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for 6-azido-3-(dipropylamino)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for 6-azido-3-(dipropylamino)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CCCN(CCC)C1=C(C(=O)O)N2C(=O)C(N=[N+]=[N-])C2C1.
What is the InChIKey of 6-azido-3-(dipropylamino)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is OKFARDINWISHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O3/c1-3-5-17(6-4-2)9-7-8-10(15-16-14)12(19)18(8)11(9)13(20)21/h8,10H,3-7H2,1-2H3,(H,20,21).
What are the key properties of 6-azido-3-(dipropylamino)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
6-azido-3-(dipropylamino)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 293.33 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azido-3-(dipropylamino)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 57209636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).