ethyl (3aR,6S,7R,7aS)-7-acetamido-6-azido-2,2-diethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate

C16H24N4O5 — CID 44516522

IUPACethyl (3aR,6S,7R,7aS)-7-acetamido-6-azido-2,2-diethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
SMILESCCOC(=O)C1=C[C@H](N=[N+]=[N-])[C@@H](NC(C)=O)[C@@H]2OC(CC)(CC)O[C@H]12
InChIInChI=1S/C16H24N4O5/c1-5-16(6-2)24-13-10(15(22)23-7-3)8-11(19-20-17)12(14(13)25-16)18-9(4)21/h8,11-14H,5-7H2,1-4H3,(H,18,21)/t11-,12+,13+,14-/m0/s1
InChIKeyHPGLWVYQFIDHRL-DGAVXFQQSA-N
MW352.39 g/mol
LogP1.97
Rot. Bonds6

About ethyl (3aR,6S,7R,7aS)-7-acetamido-6-azido-2,2-diethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate

ethyl (3aR,6S,7R,7aS)-7-acetamido-6-azido-2,2-diethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate (PubChem CID 44516522) has the molecular formula C16H24N4O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is ethyl (3aR,6S,7R,7aS)-7-acetamido-6-azido-2,2-diethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,6S,7R,7aS)-7-acetamido-6-azido-2,2-diethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
PubChem CID44516522
Molecular FormulaC16H24N4O5
Molecular Weight352.39 g/mol
Exact Mass352.17
IUPAC Nameethyl (3aR,6S,7R,7aS)-7-acetamido-6-azido-2,2-diethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
SMILESCCOC(=O)C1=C[C@H](N=[N+]=[N-])[C@@H](NC(C)=O)[C@@H]2OC(CC)(CC)O[C@H]12
InChIInChI=1S/C16H24N4O5/c1-5-16(6-2)24-13-10(15(22)23-7-3)8-11(19-20-17)12(14(13)25-16)18-9(4)21/h8,11-14H,5-7H2,1-4H3,(H,18,21)/t11-,12+,13+,14-/m0/s1
InChIKeyHPGLWVYQFIDHRL-DGAVXFQQSA-N
XLogP1.97
TPSA122.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze ethyl (3aR,6S,7R,7aS)-7-acetamido-6-azido-2,2-diethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-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 (3aR,6S,7R,7aS)-7-acetamido-6-azido-2,2-diethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
The IUPAC name of ethyl (3aR,6S,7R,7aS)-7-acetamido-6-azido-2,2-diethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate (CID 44516522) is ethyl (3aR,6S,7R,7aS)-7-acetamido-6-azido-2,2-diethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for ethyl (3aR,6S,7R,7aS)-7-acetamido-6-azido-2,2-diethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
The canonical SMILES for ethyl (3aR,6S,7R,7aS)-7-acetamido-6-azido-2,2-diethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate is CCOC(=O)C1=C[C@H](N=[N+]=[N-])[C@@H](NC(C)=O)[C@@H]2OC(CC)(CC)O[C@H]12.
What is the InChIKey of ethyl (3aR,6S,7R,7aS)-7-acetamido-6-azido-2,2-diethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
The InChIKey is HPGLWVYQFIDHRL-DGAVXFQQSA-N. The full InChI is InChI=1S/C16H24N4O5/c1-5-16(6-2)24-13-10(15(22)23-7-3)8-11(19-20-17)12(14(13)25-16)18-9(4)21/h8,11-14H,5-7H2,1-4H3,(H,18,21)/t11-,12+,13+,14-/m0/s1.
What are the key properties of ethyl (3aR,6S,7R,7aS)-7-acetamido-6-azido-2,2-diethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
ethyl (3aR,6S,7R,7aS)-7-acetamido-6-azido-2,2-diethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,6S,7R,7aS)-7-acetamido-6-azido-2,2-diethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 44516522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).