methyl (2R,3S,3aS,6aR)-1-benzyl-6-oxo-2-phenyl-3,3a,4,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3-carboxylate

C21H21NO4 — CID 24807597

IUPACmethyl (2R,3S,3aS,6aR)-1-benzyl-6-oxo-2-phenyl-3,3a,4,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3-carboxylate
SMILESCOC(=O)[C@H]1[C@@H]2COC(=O)[C@@H]2N(Cc2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C21H21NO4/c1-25-20(23)17-16-13-26-21(24)19(16)22(12-14-8-4-2-5-9-14)18(17)15-10-6-3-7-11-15/h2-11,16-19H,12-13H2,1H3/t16-,17-,18-,19+/m0/s1
InChIKeyKAJBIFJVJZWLIS-CADBVGFASA-N
MW351.40 g/mol
LogP2.57
Rot. Bonds4

About methyl (2R,3S,3aS,6aR)-1-benzyl-6-oxo-2-phenyl-3,3a,4,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3-carboxylate

methyl (2R,3S,3aS,6aR)-1-benzyl-6-oxo-2-phenyl-3,3a,4,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3-carboxylate (PubChem CID 24807597) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is methyl (2R,3S,3aS,6aR)-1-benzyl-6-oxo-2-phenyl-3,3a,4,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,3aS,6aR)-1-benzyl-6-oxo-2-phenyl-3,3a,4,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3-carboxylate
PubChem CID24807597
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Namemethyl (2R,3S,3aS,6aR)-1-benzyl-6-oxo-2-phenyl-3,3a,4,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3-carboxylate
SMILESCOC(=O)[C@H]1[C@@H]2COC(=O)[C@@H]2N(Cc2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C21H21NO4/c1-25-20(23)17-16-13-26-21(24)19(16)22(12-14-8-4-2-5-9-14)18(17)15-10-6-3-7-11-15/h2-11,16-19H,12-13H2,1H3/t16-,17-,18-,19+/m0/s1
InChIKeyKAJBIFJVJZWLIS-CADBVGFASA-N
XLogP2.57
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2R,3S,3aS,6aR)-1-benzyl-6-oxo-2-phenyl-3,3a,4,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,3aS,6aR)-1-benzyl-6-oxo-2-phenyl-3,3a,4,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3-carboxylate?
The IUPAC name of methyl (2R,3S,3aS,6aR)-1-benzyl-6-oxo-2-phenyl-3,3a,4,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3-carboxylate (CID 24807597) is methyl (2R,3S,3aS,6aR)-1-benzyl-6-oxo-2-phenyl-3,3a,4,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (2R,3S,3aS,6aR)-1-benzyl-6-oxo-2-phenyl-3,3a,4,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3-carboxylate?
The canonical SMILES for methyl (2R,3S,3aS,6aR)-1-benzyl-6-oxo-2-phenyl-3,3a,4,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3-carboxylate is COC(=O)[C@H]1[C@@H]2COC(=O)[C@@H]2N(Cc2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of methyl (2R,3S,3aS,6aR)-1-benzyl-6-oxo-2-phenyl-3,3a,4,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3-carboxylate?
The InChIKey is KAJBIFJVJZWLIS-CADBVGFASA-N. The full InChI is InChI=1S/C21H21NO4/c1-25-20(23)17-16-13-26-21(24)19(16)22(12-14-8-4-2-5-9-14)18(17)15-10-6-3-7-11-15/h2-11,16-19H,12-13H2,1H3/t16-,17-,18-,19+/m0/s1.
What are the key properties of methyl (2R,3S,3aS,6aR)-1-benzyl-6-oxo-2-phenyl-3,3a,4,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3-carboxylate?
methyl (2R,3S,3aS,6aR)-1-benzyl-6-oxo-2-phenyl-3,3a,4,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3-carboxylate has a molecular weight of 351.40 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,3aS,6aR)-1-benzyl-6-oxo-2-phenyl-3,3a,4,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3-carboxylate is sourced from PubChem (CID 24807597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).