ethyl (3aR,6aS)-5-benzyl-2-methyl-4,6-dioxo-3a,6a-dihydrofuro[2,3-c]pyrrole-3-carboxylate

C17H17NO5 — CID 146163230

IUPACethyl (3aR,6aS)-5-benzyl-2-methyl-4,6-dioxo-3a,6a-dihydrofuro[2,3-c]pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(C)O[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C17H17NO5/c1-3-22-17(21)12-10(2)23-14-13(12)15(19)18(16(14)20)9-11-7-5-4-6-8-11/h4-8,13-14H,3,9H2,1-2H3/t13-,14+/m1/s1
InChIKeyFOUQJHWVNAAARZ-KGLIPLIRSA-N
MW315.33 g/mol
LogP1.41
Rot. Bonds4

About ethyl (3aR,6aS)-5-benzyl-2-methyl-4,6-dioxo-3a,6a-dihydrofuro[2,3-c]pyrrole-3-carboxylate

ethyl (3aR,6aS)-5-benzyl-2-methyl-4,6-dioxo-3a,6a-dihydrofuro[2,3-c]pyrrole-3-carboxylate (PubChem CID 146163230) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is ethyl (3aR,6aS)-5-benzyl-2-methyl-4,6-dioxo-3a,6a-dihydrofuro[2,3-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,6aS)-5-benzyl-2-methyl-4,6-dioxo-3a,6a-dihydrofuro[2,3-c]pyrrole-3-carboxylate
PubChem CID146163230
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Nameethyl (3aR,6aS)-5-benzyl-2-methyl-4,6-dioxo-3a,6a-dihydrofuro[2,3-c]pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(C)O[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C17H17NO5/c1-3-22-17(21)12-10(2)23-14-13(12)15(19)18(16(14)20)9-11-7-5-4-6-8-11/h4-8,13-14H,3,9H2,1-2H3/t13-,14+/m1/s1
InChIKeyFOUQJHWVNAAARZ-KGLIPLIRSA-N
XLogP1.41
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,6aS)-5-benzyl-2-methyl-4,6-dioxo-3a,6a-dihydrofuro[2,3-c]pyrrole-3-carboxylate?
The IUPAC name of ethyl (3aR,6aS)-5-benzyl-2-methyl-4,6-dioxo-3a,6a-dihydrofuro[2,3-c]pyrrole-3-carboxylate (CID 146163230) is ethyl (3aR,6aS)-5-benzyl-2-methyl-4,6-dioxo-3a,6a-dihydrofuro[2,3-c]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl (3aR,6aS)-5-benzyl-2-methyl-4,6-dioxo-3a,6a-dihydrofuro[2,3-c]pyrrole-3-carboxylate?
The canonical SMILES for ethyl (3aR,6aS)-5-benzyl-2-methyl-4,6-dioxo-3a,6a-dihydrofuro[2,3-c]pyrrole-3-carboxylate is CCOC(=O)C1=C(C)O[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]12.
What is the InChIKey of ethyl (3aR,6aS)-5-benzyl-2-methyl-4,6-dioxo-3a,6a-dihydrofuro[2,3-c]pyrrole-3-carboxylate?
The InChIKey is FOUQJHWVNAAARZ-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H17NO5/c1-3-22-17(21)12-10(2)23-14-13(12)15(19)18(16(14)20)9-11-7-5-4-6-8-11/h4-8,13-14H,3,9H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of ethyl (3aR,6aS)-5-benzyl-2-methyl-4,6-dioxo-3a,6a-dihydrofuro[2,3-c]pyrrole-3-carboxylate?
ethyl (3aR,6aS)-5-benzyl-2-methyl-4,6-dioxo-3a,6a-dihydrofuro[2,3-c]pyrrole-3-carboxylate has a molecular weight of 315.33 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,6aS)-5-benzyl-2-methyl-4,6-dioxo-3a,6a-dihydrofuro[2,3-c]pyrrole-3-carboxylate is sourced from PubChem (CID 146163230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).