ethyl (1S,6S)-8-(1,3-benzodioxol-5-yl)-6-hydroxy-9-oxo-7-azabicyclo[4.2.1]nona-3,7-diene-1-carboxylate

C18H17NO6 — CID 102058951

IUPACethyl (1S,6S)-8-(1,3-benzodioxol-5-yl)-6-hydroxy-9-oxo-7-azabicyclo[4.2.1]nona-3,7-diene-1-carboxylate
SMILESCCOC(=O)[C@@]12CC=CC[C@@](O)(N=C1c1ccc3c(c1)OCO3)C2=O
InChIInChI=1S/C18H17NO6/c1-2-23-16(21)17-7-3-4-8-18(22,15(17)20)19-14(17)11-5-6-12-13(9-11)25-10-24-12/h3-6,9,22H,2,7-8,10H2,1H3/t17-,18-/m0/s1
InChIKeyQKPJTZULLMCQDD-ROUUACIJSA-N
MW343.34 g/mol
LogP1.38
Rot. Bonds3

About ethyl (1S,6S)-8-(1,3-benzodioxol-5-yl)-6-hydroxy-9-oxo-7-azabicyclo[4.2.1]nona-3,7-diene-1-carboxylate

ethyl (1S,6S)-8-(1,3-benzodioxol-5-yl)-6-hydroxy-9-oxo-7-azabicyclo[4.2.1]nona-3,7-diene-1-carboxylate (PubChem CID 102058951) has the molecular formula C18H17NO6 and a molecular weight of 343.34 g/mol. Its IUPAC name is ethyl (1S,6S)-8-(1,3-benzodioxol-5-yl)-6-hydroxy-9-oxo-7-azabicyclo[4.2.1]nona-3,7-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,6S)-8-(1,3-benzodioxol-5-yl)-6-hydroxy-9-oxo-7-azabicyclo[4.2.1]nona-3,7-diene-1-carboxylate
PubChem CID102058951
Molecular FormulaC18H17NO6
Molecular Weight343.34 g/mol
Exact Mass343.11
IUPAC Nameethyl (1S,6S)-8-(1,3-benzodioxol-5-yl)-6-hydroxy-9-oxo-7-azabicyclo[4.2.1]nona-3,7-diene-1-carboxylate
SMILESCCOC(=O)[C@@]12CC=CC[C@@](O)(N=C1c1ccc3c(c1)OCO3)C2=O
InChIInChI=1S/C18H17NO6/c1-2-23-16(21)17-7-3-4-8-18(22,15(17)20)19-14(17)11-5-6-12-13(9-11)25-10-24-12/h3-6,9,22H,2,7-8,10H2,1H3/t17-,18-/m0/s1
InChIKeyQKPJTZULLMCQDD-ROUUACIJSA-N
XLogP1.38
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (1S,6S)-8-(1,3-benzodioxol-5-yl)-6-hydroxy-9-oxo-7-azabicyclo[4.2.1]nona-3,7-diene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,6S)-8-(1,3-benzodioxol-5-yl)-6-hydroxy-9-oxo-7-azabicyclo[4.2.1]nona-3,7-diene-1-carboxylate?
The IUPAC name of ethyl (1S,6S)-8-(1,3-benzodioxol-5-yl)-6-hydroxy-9-oxo-7-azabicyclo[4.2.1]nona-3,7-diene-1-carboxylate (CID 102058951) is ethyl (1S,6S)-8-(1,3-benzodioxol-5-yl)-6-hydroxy-9-oxo-7-azabicyclo[4.2.1]nona-3,7-diene-1-carboxylate.
What is the SMILES notation for ethyl (1S,6S)-8-(1,3-benzodioxol-5-yl)-6-hydroxy-9-oxo-7-azabicyclo[4.2.1]nona-3,7-diene-1-carboxylate?
The canonical SMILES for ethyl (1S,6S)-8-(1,3-benzodioxol-5-yl)-6-hydroxy-9-oxo-7-azabicyclo[4.2.1]nona-3,7-diene-1-carboxylate is CCOC(=O)[C@@]12CC=CC[C@@](O)(N=C1c1ccc3c(c1)OCO3)C2=O.
What is the InChIKey of ethyl (1S,6S)-8-(1,3-benzodioxol-5-yl)-6-hydroxy-9-oxo-7-azabicyclo[4.2.1]nona-3,7-diene-1-carboxylate?
The InChIKey is QKPJTZULLMCQDD-ROUUACIJSA-N. The full InChI is InChI=1S/C18H17NO6/c1-2-23-16(21)17-7-3-4-8-18(22,15(17)20)19-14(17)11-5-6-12-13(9-11)25-10-24-12/h3-6,9,22H,2,7-8,10H2,1H3/t17-,18-/m0/s1.
What are the key properties of ethyl (1S,6S)-8-(1,3-benzodioxol-5-yl)-6-hydroxy-9-oxo-7-azabicyclo[4.2.1]nona-3,7-diene-1-carboxylate?
ethyl (1S,6S)-8-(1,3-benzodioxol-5-yl)-6-hydroxy-9-oxo-7-azabicyclo[4.2.1]nona-3,7-diene-1-carboxylate has a molecular weight of 343.34 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,6S)-8-(1,3-benzodioxol-5-yl)-6-hydroxy-9-oxo-7-azabicyclo[4.2.1]nona-3,7-diene-1-carboxylate is sourced from PubChem (CID 102058951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).