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

C17H27NO5 — CID 58392619

IUPACethyl (3aR,4R,7R,7aS)-7-acetamido-2,2-diethyl-4-methyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
SMILESCCOC(=O)[C@]1(C)C=C[C@@H](NC(C)=O)[C@@H]2OC(CC)(CC)O[C@@H]21
InChIInChI=1S/C17H27NO5/c1-6-17(7-2)22-13-12(18-11(4)19)9-10-16(5,14(13)23-17)15(20)21-8-3/h9-10,12-14H,6-8H2,1-5H3,(H,18,19)/t12-,13+,14+,16-/m1/s1
InChIKeyPNKGORKMFNSHBY-ORIJERBGSA-N
MW325.41 g/mol
LogP1.93
Rot. Bonds5

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

ethyl (3aR,4R,7R,7aS)-7-acetamido-2,2-diethyl-4-methyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate (PubChem CID 58392619) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is ethyl (3aR,4R,7R,7aS)-7-acetamido-2,2-diethyl-4-methyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,4R,7R,7aS)-7-acetamido-2,2-diethyl-4-methyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
PubChem CID58392619
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Nameethyl (3aR,4R,7R,7aS)-7-acetamido-2,2-diethyl-4-methyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate
SMILESCCOC(=O)[C@]1(C)C=C[C@@H](NC(C)=O)[C@@H]2OC(CC)(CC)O[C@@H]21
InChIInChI=1S/C17H27NO5/c1-6-17(7-2)22-13-12(18-11(4)19)9-10-16(5,14(13)23-17)15(20)21-8-3/h9-10,12-14H,6-8H2,1-5H3,(H,18,19)/t12-,13+,14+,16-/m1/s1
InChIKeyPNKGORKMFNSHBY-ORIJERBGSA-N
XLogP1.93
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 51.93
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-diethyl-4-methyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate?
The IUPAC name of ethyl (3aR,4R,7R,7aS)-7-acetamido-2,2-diethyl-4-methyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate (CID 58392619) is ethyl (3aR,4R,7R,7aS)-7-acetamido-2,2-diethyl-4-methyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for ethyl (3aR,4R,7R,7aS)-7-acetamido-2,2-diethyl-4-methyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate?
The canonical SMILES for ethyl (3aR,4R,7R,7aS)-7-acetamido-2,2-diethyl-4-methyl-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(CC)(CC)O[C@@H]21.
What is the InChIKey of ethyl (3aR,4R,7R,7aS)-7-acetamido-2,2-diethyl-4-methyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate?
The InChIKey is PNKGORKMFNSHBY-ORIJERBGSA-N. The full InChI is InChI=1S/C17H27NO5/c1-6-17(7-2)22-13-12(18-11(4)19)9-10-16(5,14(13)23-17)15(20)21-8-3/h9-10,12-14H,6-8H2,1-5H3,(H,18,19)/t12-,13+,14+,16-/m1/s1.
What are the key properties of ethyl (3aR,4R,7R,7aS)-7-acetamido-2,2-diethyl-4-methyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate?
ethyl (3aR,4R,7R,7aS)-7-acetamido-2,2-diethyl-4-methyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 1.93, 5 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-diethyl-4-methyl-7,7a-dihydro-3aH-1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 58392619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).