ethyl (3aR,7S,7aS)-7-acetamido-2,2-dimethyl-6-oxo-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate

C14H19NO6 — CID 52917779

IUPACethyl (3aR,7S,7aS)-7-acetamido-2,2-dimethyl-6-oxo-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
SMILESCCOC(=O)C1=CC(=O)[C@@H](NC(C)=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C14H19NO6/c1-5-19-13(18)8-6-9(17)10(15-7(2)16)12-11(8)20-14(3,4)21-12/h6,10-12H,5H2,1-4H3,(H,15,16)/t10-,11-,12+/m1/s1
InChIKeyBVLZCVFBNYCDKK-UTUOFQBUSA-N
MW297.31 g/mol
LogP0.08
Rot. Bonds3

About ethyl (3aR,7S,7aS)-7-acetamido-2,2-dimethyl-6-oxo-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate

ethyl (3aR,7S,7aS)-7-acetamido-2,2-dimethyl-6-oxo-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate (PubChem CID 52917779) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is ethyl (3aR,7S,7aS)-7-acetamido-2,2-dimethyl-6-oxo-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,7S,7aS)-7-acetamido-2,2-dimethyl-6-oxo-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
PubChem CID52917779
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Nameethyl (3aR,7S,7aS)-7-acetamido-2,2-dimethyl-6-oxo-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
SMILESCCOC(=O)C1=CC(=O)[C@@H](NC(C)=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C14H19NO6/c1-5-19-13(18)8-6-9(17)10(15-7(2)16)12-11(8)20-14(3,4)21-12/h6,10-12H,5H2,1-4H3,(H,15,16)/t10-,11-,12+/m1/s1
InChIKeyBVLZCVFBNYCDKK-UTUOFQBUSA-N
XLogP0.08
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (3aR,7S,7aS)-7-acetamido-2,2-dimethyl-6-oxo-7,7a-dihydro-3aH-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,7S,7aS)-7-acetamido-2,2-dimethyl-6-oxo-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate?
The IUPAC name of ethyl (3aR,7S,7aS)-7-acetamido-2,2-dimethyl-6-oxo-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate (CID 52917779) is ethyl (3aR,7S,7aS)-7-acetamido-2,2-dimethyl-6-oxo-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for ethyl (3aR,7S,7aS)-7-acetamido-2,2-dimethyl-6-oxo-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate?
The canonical SMILES for ethyl (3aR,7S,7aS)-7-acetamido-2,2-dimethyl-6-oxo-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate is CCOC(=O)C1=CC(=O)[C@@H](NC(C)=O)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of ethyl (3aR,7S,7aS)-7-acetamido-2,2-dimethyl-6-oxo-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate?
The InChIKey is BVLZCVFBNYCDKK-UTUOFQBUSA-N. The full InChI is InChI=1S/C14H19NO6/c1-5-19-13(18)8-6-9(17)10(15-7(2)16)12-11(8)20-14(3,4)21-12/h6,10-12H,5H2,1-4H3,(H,15,16)/t10-,11-,12+/m1/s1.
What are the key properties of ethyl (3aR,7S,7aS)-7-acetamido-2,2-dimethyl-6-oxo-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate?
ethyl (3aR,7S,7aS)-7-acetamido-2,2-dimethyl-6-oxo-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate has a molecular weight of 297.31 g/mol, XLogP of 0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,7S,7aS)-7-acetamido-2,2-dimethyl-6-oxo-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 52917779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).