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

C14H20N4O5 — CID 58392616

IUPACethyl (3aR,6R,7R,7aS)-7-acetamido-6-azido-2,2-dimethyl-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(C)(C)O[C@H]12
InChIInChI=1S/C14H20N4O5/c1-5-21-13(20)8-6-9(17-18-15)10(16-7(2)19)12-11(8)22-14(3,4)23-12/h6,9-12H,5H2,1-4H3,(H,16,19)/t9-,10-,11-,12+/m1/s1
InChIKeyBZWKQKBHUQAGPA-KKOKHZNYSA-N
MW324.34 g/mol
LogP1.19
Rot. Bonds4

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

ethyl (3aR,6R,7R,7aS)-7-acetamido-6-azido-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate (PubChem CID 58392616) has the molecular formula C14H20N4O5 and a molecular weight of 324.34 g/mol. Its IUPAC name is ethyl (3aR,6R,7R,7aS)-7-acetamido-6-azido-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,6R,7R,7aS)-7-acetamido-6-azido-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
PubChem CID58392616
Molecular FormulaC14H20N4O5
Molecular Weight324.34 g/mol
Exact Mass324.14
IUPAC Nameethyl (3aR,6R,7R,7aS)-7-acetamido-6-azido-2,2-dimethyl-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(C)(C)O[C@H]12
InChIInChI=1S/C14H20N4O5/c1-5-21-13(20)8-6-9(17-18-15)10(16-7(2)19)12-11(8)22-14(3,4)23-12/h6,9-12H,5H2,1-4H3,(H,16,19)/t9-,10-,11-,12+/m1/s1
InChIKeyBZWKQKBHUQAGPA-KKOKHZNYSA-N
XLogP1.19
TPSA122.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.19
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,6R,7R,7aS)-7-acetamido-6-azido-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
The IUPAC name of ethyl (3aR,6R,7R,7aS)-7-acetamido-6-azido-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate (CID 58392616) is ethyl (3aR,6R,7R,7aS)-7-acetamido-6-azido-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for ethyl (3aR,6R,7R,7aS)-7-acetamido-6-azido-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
The canonical SMILES for ethyl (3aR,6R,7R,7aS)-7-acetamido-6-azido-2,2-dimethyl-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(C)(C)O[C@H]12.
What is the InChIKey of ethyl (3aR,6R,7R,7aS)-7-acetamido-6-azido-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
The InChIKey is BZWKQKBHUQAGPA-KKOKHZNYSA-N. The full InChI is InChI=1S/C14H20N4O5/c1-5-21-13(20)8-6-9(17-18-15)10(16-7(2)19)12-11(8)22-14(3,4)23-12/h6,9-12H,5H2,1-4H3,(H,16,19)/t9-,10-,11-,12+/m1/s1.
What are the key properties of ethyl (3aR,6R,7R,7aS)-7-acetamido-6-azido-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate?
ethyl (3aR,6R,7R,7aS)-7-acetamido-6-azido-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate has a molecular weight of 324.34 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,6R,7R,7aS)-7-acetamido-6-azido-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 58392616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).