ethyl (3aR,4R,7R,7aS)-7-acetamido-2,2,4-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate

C15H23NO5 — CID 58392625

IUPACethyl (3aR,4R,7R,7aS)-7-acetamido-2,2,4-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
SMILESCCOC(=O)[C@]1(C)C=C[C@@H](NC(C)=O)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C15H23NO5/c1-6-19-13(18)15(5)8-7-10(16-9(2)17)11-12(15)21-14(3,4)20-11/h7-8,10-12H,6H2,1-5H3,(H,16,17)/t10-,11+,12+,15-/m1/s1
InChIKeyLQPONBDNKBTRFP-OXJKWZBOSA-N
MW297.35 g/mol
LogP1.15
Rot. Bonds3

About ethyl (3aR,4R,7R,7aS)-7-acetamido-2,2,4-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate

ethyl (3aR,4R,7R,7aS)-7-acetamido-2,2,4-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate (PubChem CID 58392625) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is ethyl (3aR,4R,7R,7aS)-7-acetamido-2,2,4-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,4R,7R,7aS)-7-acetamido-2,2,4-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
PubChem CID58392625
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Nameethyl (3aR,4R,7R,7aS)-7-acetamido-2,2,4-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
SMILESCCOC(=O)[C@]1(C)C=C[C@@H](NC(C)=O)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C15H23NO5/c1-6-19-13(18)15(5)8-7-10(16-9(2)17)11-12(15)21-14(3,4)20-11/h7-8,10-12H,6H2,1-5H3,(H,16,17)/t10-,11+,12+,15-/m1/s1
InChIKeyLQPONBDNKBTRFP-OXJKWZBOSA-N
XLogP1.15
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,4R,7R,7aS)-7-acetamido-2,2,4-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate?
The IUPAC name of ethyl (3aR,4R,7R,7aS)-7-acetamido-2,2,4-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate (CID 58392625) is ethyl (3aR,4R,7R,7aS)-7-acetamido-2,2,4-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for ethyl (3aR,4R,7R,7aS)-7-acetamido-2,2,4-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate?
The canonical SMILES for ethyl (3aR,4R,7R,7aS)-7-acetamido-2,2,4-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate is CCOC(=O)[C@]1(C)C=C[C@@H](NC(C)=O)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of ethyl (3aR,4R,7R,7aS)-7-acetamido-2,2,4-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate?
The InChIKey is LQPONBDNKBTRFP-OXJKWZBOSA-N. The full InChI is InChI=1S/C15H23NO5/c1-6-19-13(18)15(5)8-7-10(16-9(2)17)11-12(15)21-14(3,4)20-11/h7-8,10-12H,6H2,1-5H3,(H,16,17)/t10-,11+,12+,15-/m1/s1.
What are the key properties of ethyl (3aR,4R,7R,7aS)-7-acetamido-2,2,4-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate?
ethyl (3aR,4R,7R,7aS)-7-acetamido-2,2,4-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate has a molecular weight of 297.35 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,4R,7R,7aS)-7-acetamido-2,2,4-trimethyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 58392625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).