4-O-benzyl 5-O-tert-butyl (3aR,5S,6aR)-2-oxo-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4,5-dicarboxylate

C19H23NO6 — CID 134842124

IUPAC4-O-benzyl 5-O-tert-butyl (3aR,5S,6aR)-2-oxo-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4,5-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@H]2OC(=O)C[C@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C19H23NO6/c1-19(2,3)26-17(22)14-9-15-13(10-16(21)25-15)20(14)18(23)24-11-12-7-5-4-6-8-12/h4-8,13-15H,9-11H2,1-3H3/t13-,14+,15-/m1/s1
InChIKeySKPIGTRVVDNJGY-QLFBSQMISA-N
MW361.39 g/mol
LogP2.42
Rot. Bonds3

About 4-O-benzyl 5-O-tert-butyl (3aR,5S,6aR)-2-oxo-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4,5-dicarboxylate

4-O-benzyl 5-O-tert-butyl (3aR,5S,6aR)-2-oxo-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4,5-dicarboxylate (PubChem CID 134842124) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is 4-O-benzyl 5-O-tert-butyl (3aR,5S,6aR)-2-oxo-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4,5-dicarboxylate.

Molecular Properties

Compound Name4-O-benzyl 5-O-tert-butyl (3aR,5S,6aR)-2-oxo-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4,5-dicarboxylate
PubChem CID134842124
Molecular FormulaC19H23NO6
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Name4-O-benzyl 5-O-tert-butyl (3aR,5S,6aR)-2-oxo-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4,5-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@H]2OC(=O)C[C@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C19H23NO6/c1-19(2,3)26-17(22)14-9-15-13(10-16(21)25-15)20(14)18(23)24-11-12-7-5-4-6-8-12/h4-8,13-15H,9-11H2,1-3H3/t13-,14+,15-/m1/s1
InChIKeySKPIGTRVVDNJGY-QLFBSQMISA-N
XLogP2.42
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 4-O-benzyl 5-O-tert-butyl (3aR,5S,6aR)-2-oxo-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4,5-dicarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 5-O-tert-butyl (3aR,5S,6aR)-2-oxo-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4,5-dicarboxylate?
The IUPAC name of 4-O-benzyl 5-O-tert-butyl (3aR,5S,6aR)-2-oxo-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4,5-dicarboxylate (CID 134842124) is 4-O-benzyl 5-O-tert-butyl (3aR,5S,6aR)-2-oxo-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4,5-dicarboxylate.
What is the SMILES notation for 4-O-benzyl 5-O-tert-butyl (3aR,5S,6aR)-2-oxo-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4,5-dicarboxylate?
The canonical SMILES for 4-O-benzyl 5-O-tert-butyl (3aR,5S,6aR)-2-oxo-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4,5-dicarboxylate is CC(C)(C)OC(=O)[C@@H]1C[C@H]2OC(=O)C[C@H]2N1C(=O)OCc1ccccc1.
What is the InChIKey of 4-O-benzyl 5-O-tert-butyl (3aR,5S,6aR)-2-oxo-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4,5-dicarboxylate?
The InChIKey is SKPIGTRVVDNJGY-QLFBSQMISA-N. The full InChI is InChI=1S/C19H23NO6/c1-19(2,3)26-17(22)14-9-15-13(10-16(21)25-15)20(14)18(23)24-11-12-7-5-4-6-8-12/h4-8,13-15H,9-11H2,1-3H3/t13-,14+,15-/m1/s1.
What are the key properties of 4-O-benzyl 5-O-tert-butyl (3aR,5S,6aR)-2-oxo-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4,5-dicarboxylate?
4-O-benzyl 5-O-tert-butyl (3aR,5S,6aR)-2-oxo-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4,5-dicarboxylate has a molecular weight of 361.39 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 5-O-tert-butyl (3aR,5S,6aR)-2-oxo-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4,5-dicarboxylate is sourced from PubChem (CID 134842124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).