1-O-benzyl 4-O-tert-butyl (3R,3aR,6R,6aS)-6-acetyloxy-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate

C29H32FN3O6 — CID 58446270

IUPAC1-O-benzyl 4-O-tert-butyl (3R,3aR,6R,6aS)-6-acetyloxy-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
SMILESCC(=O)O[C@@H]1CN(C(=O)OC(C)(C)C)[C@H]2[C@@H]1N(C(=O)OCc1ccccc1)C[C@H]2c1c[nH]c2cc(F)ccc12
InChIInChI=1S/C29H32FN3O6/c1-17(34)38-24-15-33(28(36)39-29(2,3)4)25-22(21-13-31-23-12-19(30)10-11-20(21)23)14-32(26(24)25)27(35)37-16-18-8-6-5-7-9-18/h5-13,22,24-26,31H,14-16H2,1-4H3/t22-,24+,25+,26+/m0/s1
InChIKeyNKAJYLIPXWYKNT-DZWGLGNASA-N
MW537.59 g/mol
LogP4.96
Rot. Bonds4

About 1-O-benzyl 4-O-tert-butyl (3R,3aR,6R,6aS)-6-acetyloxy-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate

1-O-benzyl 4-O-tert-butyl (3R,3aR,6R,6aS)-6-acetyloxy-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate (PubChem CID 58446270) has the molecular formula C29H32FN3O6 and a molecular weight of 537.59 g/mol. Its IUPAC name is 1-O-benzyl 4-O-tert-butyl (3R,3aR,6R,6aS)-6-acetyloxy-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 4-O-tert-butyl (3R,3aR,6R,6aS)-6-acetyloxy-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
PubChem CID58446270
Molecular FormulaC29H32FN3O6
Molecular Weight537.59 g/mol
Exact Mass537.23
IUPAC Name1-O-benzyl 4-O-tert-butyl (3R,3aR,6R,6aS)-6-acetyloxy-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
SMILESCC(=O)O[C@@H]1CN(C(=O)OC(C)(C)C)[C@H]2[C@@H]1N(C(=O)OCc1ccccc1)C[C@H]2c1c[nH]c2cc(F)ccc12
InChIInChI=1S/C29H32FN3O6/c1-17(34)38-24-15-33(28(36)39-29(2,3)4)25-22(21-13-31-23-12-19(30)10-11-20(21)23)14-32(26(24)25)27(35)37-16-18-8-6-5-7-9-18/h5-13,22,24-26,31H,14-16H2,1-4H3/t22-,24+,25+,26+/m0/s1
InChIKeyNKAJYLIPXWYKNT-DZWGLGNASA-N
XLogP4.96
TPSA101.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.59
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-O-benzyl 4-O-tert-butyl (3R,3aR,6R,6aS)-6-acetyloxy-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-tert-butyl (3R,3aR,6R,6aS)-6-acetyloxy-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate?
The IUPAC name of 1-O-benzyl 4-O-tert-butyl (3R,3aR,6R,6aS)-6-acetyloxy-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate (CID 58446270) is 1-O-benzyl 4-O-tert-butyl (3R,3aR,6R,6aS)-6-acetyloxy-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 4-O-tert-butyl (3R,3aR,6R,6aS)-6-acetyloxy-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate?
The canonical SMILES for 1-O-benzyl 4-O-tert-butyl (3R,3aR,6R,6aS)-6-acetyloxy-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate is CC(=O)O[C@@H]1CN(C(=O)OC(C)(C)C)[C@H]2[C@@H]1N(C(=O)OCc1ccccc1)C[C@H]2c1c[nH]c2cc(F)ccc12.
What is the InChIKey of 1-O-benzyl 4-O-tert-butyl (3R,3aR,6R,6aS)-6-acetyloxy-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate?
The InChIKey is NKAJYLIPXWYKNT-DZWGLGNASA-N. The full InChI is InChI=1S/C29H32FN3O6/c1-17(34)38-24-15-33(28(36)39-29(2,3)4)25-22(21-13-31-23-12-19(30)10-11-20(21)23)14-32(26(24)25)27(35)37-16-18-8-6-5-7-9-18/h5-13,22,24-26,31H,14-16H2,1-4H3/t22-,24+,25+,26+/m0/s1.
What are the key properties of 1-O-benzyl 4-O-tert-butyl (3R,3aR,6R,6aS)-6-acetyloxy-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate?
1-O-benzyl 4-O-tert-butyl (3R,3aR,6R,6aS)-6-acetyloxy-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate has a molecular weight of 537.59 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-tert-butyl (3R,3aR,6R,6aS)-6-acetyloxy-3-(6-fluoro-1H-indol-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate is sourced from PubChem (CID 58446270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).