dimethyl (3aS,6R,6aR)-1,3-dioxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,4-c]pyrrole-4,4-dicarboxylate

C13H17NO7 — CID 11709194

IUPACdimethyl (3aS,6R,6aR)-1,3-dioxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,4-c]pyrrole-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)N[C@H](C(C)C)[C@@H]2C(=O)OC(=O)[C@@H]21
InChIInChI=1S/C13H17NO7/c1-5(2)8-6-7(10(16)21-9(6)15)13(14-8,11(17)19-3)12(18)20-4/h5-8,14H,1-4H3/t6-,7-,8-/m1/s1
InChIKeyGWOKYXDGQZIQND-BWZBUEFSSA-N
MW299.28 g/mol
LogP-0.99
Rot. Bonds3

About dimethyl (3aS,6R,6aR)-1,3-dioxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,4-c]pyrrole-4,4-dicarboxylate

dimethyl (3aS,6R,6aR)-1,3-dioxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,4-c]pyrrole-4,4-dicarboxylate (PubChem CID 11709194) has the molecular formula C13H17NO7 and a molecular weight of 299.28 g/mol. Its IUPAC name is dimethyl (3aS,6R,6aR)-1,3-dioxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,4-c]pyrrole-4,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aS,6R,6aR)-1,3-dioxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,4-c]pyrrole-4,4-dicarboxylate
PubChem CID11709194
Molecular FormulaC13H17NO7
Molecular Weight299.28 g/mol
Exact Mass299.10
IUPAC Namedimethyl (3aS,6R,6aR)-1,3-dioxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,4-c]pyrrole-4,4-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)N[C@H](C(C)C)[C@@H]2C(=O)OC(=O)[C@@H]21
InChIInChI=1S/C13H17NO7/c1-5(2)8-6-7(10(16)21-9(6)15)13(14-8,11(17)19-3)12(18)20-4/h5-8,14H,1-4H3/t6-,7-,8-/m1/s1
InChIKeyGWOKYXDGQZIQND-BWZBUEFSSA-N
XLogP-0.99
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 5-0.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl (3aS,6R,6aR)-1,3-dioxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,4-c]pyrrole-4,4-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3aS,6R,6aR)-1,3-dioxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,4-c]pyrrole-4,4-dicarboxylate?
The IUPAC name of dimethyl (3aS,6R,6aR)-1,3-dioxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,4-c]pyrrole-4,4-dicarboxylate (CID 11709194) is dimethyl (3aS,6R,6aR)-1,3-dioxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,4-c]pyrrole-4,4-dicarboxylate.
What is the SMILES notation for dimethyl (3aS,6R,6aR)-1,3-dioxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,4-c]pyrrole-4,4-dicarboxylate?
The canonical SMILES for dimethyl (3aS,6R,6aR)-1,3-dioxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,4-c]pyrrole-4,4-dicarboxylate is COC(=O)C1(C(=O)OC)N[C@H](C(C)C)[C@@H]2C(=O)OC(=O)[C@@H]21.
What is the InChIKey of dimethyl (3aS,6R,6aR)-1,3-dioxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,4-c]pyrrole-4,4-dicarboxylate?
The InChIKey is GWOKYXDGQZIQND-BWZBUEFSSA-N. The full InChI is InChI=1S/C13H17NO7/c1-5(2)8-6-7(10(16)21-9(6)15)13(14-8,11(17)19-3)12(18)20-4/h5-8,14H,1-4H3/t6-,7-,8-/m1/s1.
What are the key properties of dimethyl (3aS,6R,6aR)-1,3-dioxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,4-c]pyrrole-4,4-dicarboxylate?
dimethyl (3aS,6R,6aR)-1,3-dioxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,4-c]pyrrole-4,4-dicarboxylate has a molecular weight of 299.28 g/mol, XLogP of -0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aS,6R,6aR)-1,3-dioxo-6-propan-2-yl-3a,5,6,6a-tetrahydrofuro[3,4-c]pyrrole-4,4-dicarboxylate is sourced from PubChem (CID 11709194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).