methyl (2R,3R,3aS,9bS)-1-benzyl-3-(hydroxymethyl)-6-oxo-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate

C23H26N2O4 — CID 54663274

About methyl (2R,3R,3aS,9bS)-1-benzyl-3-(hydroxymethyl)-6-oxo-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate

methyl (2R,3R,3aS,9bS)-1-benzyl-3-(hydroxymethyl)-6-oxo-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate (PubChem CID 54663274) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is methyl (2R,3R,3aS,9bS)-1-benzyl-3-(hydroxymethyl)-6-oxo-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,3R,3aS,9bS)-1-benzyl-3-(hydroxymethyl)-6-oxo-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate
• PubChem CID: 54663274
• Molecular Formula: C23H26N2O4
• Molecular Weight: 394.47 g/mol
• Exact Mass: 394.19
• IUPAC Name: methyl (2R,3R,3aS,9bS)-1-benzyl-3-(hydroxymethyl)-6-oxo-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate
• SMILES: C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)OC)N(Cc3ccccc3)[C@H]21
• InChI: InChI=1S/C23H26N2O4/c1-3-7-16-10-11-19-20-17(13-24(19)22(16)27)18(14-26)21(23(28)29-2)25(20)12-15-8-5-4-6-9-15/h3-11,17-18,20-21,26H,12-14H2,1-2H3/b7-3+/t17-,18-,20+,21-/m1/s1
• InChIKey: JRLZRAHNQFNINE-IVAVVPHDSA-N
• XLogP: 2.22
• TPSA: 71.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.47
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,3aS,9bS)-1-benzyl-3-(hydroxymethyl)-6-oxo-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate?

The IUPAC name of methyl (2R,3R,3aS,9bS)-1-benzyl-3-(hydroxymethyl)-6-oxo-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate (CID 54663274) is methyl (2R,3R,3aS,9bS)-1-benzyl-3-(hydroxymethyl)-6-oxo-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate.

What is the SMILES notation for methyl (2R,3R,3aS,9bS)-1-benzyl-3-(hydroxymethyl)-6-oxo-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate?

The canonical SMILES for methyl (2R,3R,3aS,9bS)-1-benzyl-3-(hydroxymethyl)-6-oxo-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate is C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)OC)N(Cc3ccccc3)[C@H]21.

What is the InChIKey of methyl (2R,3R,3aS,9bS)-1-benzyl-3-(hydroxymethyl)-6-oxo-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate?

The InChIKey is JRLZRAHNQFNINE-IVAVVPHDSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-3-7-16-10-11-19-20-17(13-24(19)22(16)27)18(14-26)21(23(28)29-2)25(20)12-15-8-5-4-6-9-15/h3-11,17-18,20-21,26H,12-14H2,1-2H3/b7-3+/t17-,18-,20+,21-/m1/s1.

What are the key properties of methyl (2R,3R,3aS,9bS)-1-benzyl-3-(hydroxymethyl)-6-oxo-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate?

methyl (2R,3R,3aS,9bS)-1-benzyl-3-(hydroxymethyl)-6-oxo-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate has a molecular weight of 394.47 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3R,3aS,9bS)-1-benzyl-3-(hydroxymethyl)-6-oxo-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate is sourced from PubChem (CID 54663274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).