methyl (1R,3S,3aR,6aS)-1-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(2R,3R)-3-methoxy-4-oxo-1-prop-2-enylazetidin-2-yl]methyl]-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C29H41N3O7Si — CID 101376536

About methyl (1R,3S,3aR,6aS)-1-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(2R,3R)-3-methoxy-4-oxo-1-prop-2-enylazetidin-2-yl]methyl]-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

methyl (1R,3S,3aR,6aS)-1-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(2R,3R)-3-methoxy-4-oxo-1-prop-2-enylazetidin-2-yl]methyl]-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 101376536) has the molecular formula C29H41N3O7Si and a molecular weight of 571.75 g/mol. Its IUPAC name is methyl (1R,3S,3aR,6aS)-1-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(2R,3R)-3-methoxy-4-oxo-1-prop-2-enylazetidin-2-yl]methyl]-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,3S,3aR,6aS)-1-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(2R,3R)-3-methoxy-4-oxo-1-prop-2-enylazetidin-2-yl]methyl]-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
• PubChem CID: 101376536
• Molecular Formula: C29H41N3O7Si
• Molecular Weight: 571.75 g/mol
• Exact Mass: 571.27
• IUPAC Name: methyl (1R,3S,3aR,6aS)-1-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(2R,3R)-3-methoxy-4-oxo-1-prop-2-enylazetidin-2-yl]methyl]-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
• SMILES: C=CCN1C(=O)[C@H](OC)[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1N[C@](C)(C(=O)OC)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12
• InChI: InChI=1S/C29H41N3O7Si/c1-10-16-31-21(23(37-6)26(31)35)22(39-40(8,9)28(2,3)4)20-18-19(29(5,30-20)27(36)38-7)25(34)32(24(18)33)17-14-12-11-13-15-17/h10-15,18-23,30H,1,16H2,2-9H3/t18-,19-,20+,21-,22+,23+,29-/m0/s1
• InChIKey: WDXRFNCXKNDBHL-VFKCPMJUSA-N
• XLogP: 2.50
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.75
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3S,3aR,6aS)-1-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(2R,3R)-3-methoxy-4-oxo-1-prop-2-enylazetidin-2-yl]methyl]-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

The IUPAC name of methyl (1R,3S,3aR,6aS)-1-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(2R,3R)-3-methoxy-4-oxo-1-prop-2-enylazetidin-2-yl]methyl]-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 101376536) is methyl (1R,3S,3aR,6aS)-1-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(2R,3R)-3-methoxy-4-oxo-1-prop-2-enylazetidin-2-yl]methyl]-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

What is the SMILES notation for methyl (1R,3S,3aR,6aS)-1-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(2R,3R)-3-methoxy-4-oxo-1-prop-2-enylazetidin-2-yl]methyl]-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

The canonical SMILES for methyl (1R,3S,3aR,6aS)-1-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(2R,3R)-3-methoxy-4-oxo-1-prop-2-enylazetidin-2-yl]methyl]-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is C=CCN1C(=O)[C@H](OC)[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1N[C@](C)(C(=O)OC)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12.

What is the InChIKey of methyl (1R,3S,3aR,6aS)-1-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(2R,3R)-3-methoxy-4-oxo-1-prop-2-enylazetidin-2-yl]methyl]-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

The InChIKey is WDXRFNCXKNDBHL-VFKCPMJUSA-N. The full InChI is InChI=1S/C29H41N3O7Si/c1-10-16-31-21(23(37-6)26(31)35)22(39-40(8,9)28(2,3)4)20-18-19(29(5,30-20)27(36)38-7)25(34)32(24(18)33)17-14-12-11-13-15-17/h10-15,18-23,30H,1,16H2,2-9H3/t18-,19-,20+,21-,22+,23+,29-/m0/s1.

What are the key properties of methyl (1R,3S,3aR,6aS)-1-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(2R,3R)-3-methoxy-4-oxo-1-prop-2-enylazetidin-2-yl]methyl]-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?

methyl (1R,3S,3aR,6aS)-1-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(2R,3R)-3-methoxy-4-oxo-1-prop-2-enylazetidin-2-yl]methyl]-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 571.75 g/mol, XLogP of 2.50, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,3S,3aR,6aS)-1-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(2R,3R)-3-methoxy-4-oxo-1-prop-2-enylazetidin-2-yl]methyl]-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 101376536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).