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

C14H20N2O6 — CID 87263067

IUPACethyl (7aS)-7-acetamido-6-hydroxyimino-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
SMILESCCOC(=O)C1=CC(=NO)C(NC(C)=O)[C@@H]2OC(C)(C)OC12
InChIInChI=1S/C14H20N2O6/c1-5-20-13(18)8-6-9(16-19)10(15-7(2)17)12-11(8)21-14(3,4)22-12/h6,10-12,19H,5H2,1-4H3,(H,15,17)/t10?,11?,12-/m0/s1
InChIKeyXZLDQWNCJXNILN-MCIGGMRASA-N
MW312.32 g/mol
LogP0.34
Rot. Bonds3

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

ethyl (7aS)-7-acetamido-6-hydroxyimino-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate (PubChem CID 87263067) has the molecular formula C14H20N2O6 and a molecular weight of 312.32 g/mol. Its IUPAC name is ethyl (7aS)-7-acetamido-6-hydroxyimino-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Nameethyl (7aS)-7-acetamido-6-hydroxyimino-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
PubChem CID87263067
Molecular FormulaC14H20N2O6
Molecular Weight312.32 g/mol
Exact Mass312.13
IUPAC Nameethyl (7aS)-7-acetamido-6-hydroxyimino-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
SMILESCCOC(=O)C1=CC(=NO)C(NC(C)=O)[C@@H]2OC(C)(C)OC12
InChIInChI=1S/C14H20N2O6/c1-5-20-13(18)8-6-9(16-19)10(15-7(2)17)12-11(8)21-14(3,4)22-12/h6,10-12,19H,5H2,1-4H3,(H,15,17)/t10?,11?,12-/m0/s1
InChIKeyXZLDQWNCJXNILN-MCIGGMRASA-N
XLogP0.34
TPSA106.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (7aS)-7-acetamido-6-hydroxyimino-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate?
The IUPAC name of ethyl (7aS)-7-acetamido-6-hydroxyimino-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate (CID 87263067) is ethyl (7aS)-7-acetamido-6-hydroxyimino-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for ethyl (7aS)-7-acetamido-6-hydroxyimino-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate?
The canonical SMILES for ethyl (7aS)-7-acetamido-6-hydroxyimino-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate is CCOC(=O)C1=CC(=NO)C(NC(C)=O)[C@@H]2OC(C)(C)OC12.
What is the InChIKey of ethyl (7aS)-7-acetamido-6-hydroxyimino-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate?
The InChIKey is XZLDQWNCJXNILN-MCIGGMRASA-N. The full InChI is InChI=1S/C14H20N2O6/c1-5-20-13(18)8-6-9(16-19)10(15-7(2)17)12-11(8)21-14(3,4)22-12/h6,10-12,19H,5H2,1-4H3,(H,15,17)/t10?,11?,12-/m0/s1.
What are the key properties of ethyl (7aS)-7-acetamido-6-hydroxyimino-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate?
ethyl (7aS)-7-acetamido-6-hydroxyimino-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate has a molecular weight of 312.32 g/mol, XLogP of 0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7aS)-7-acetamido-6-hydroxyimino-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 87263067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).