3-[(1S,3S,3aR,6aS)-7'-chloro-5-(2-methoxyethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid

C19H20ClN3O6 — CID 29053169

About 3-[(1S,3S,3aR,6aS)-7'-chloro-5-(2-methoxyethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid

3-[(1S,3S,3aR,6aS)-7'-chloro-5-(2-methoxyethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid (PubChem CID 29053169) has the molecular formula C19H20ClN3O6 and a molecular weight of 421.84 g/mol. Its IUPAC name is 3-[(1S,3S,3aR,6aS)-7'-chloro-5-(2-methoxyethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1S,3S,3aR,6aS)-7'-chloro-5-(2-methoxyethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
• PubChem CID: 29053169
• Molecular Formula: C19H20ClN3O6
• Molecular Weight: 421.84 g/mol
• Exact Mass: 421.10
• IUPAC Name: 3-[(1S,3S,3aR,6aS)-7'-chloro-5-(2-methoxyethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid
• SMILES: COCCN1C(=O)[C@@H]2[C@H](CCC(=O)O)N[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C1=O
• InChI: InChI=1S/C19H20ClN3O6/c1-29-8-7-23-16(26)13-11(5-6-12(24)25)22-19(14(13)17(23)27)9-3-2-4-10(20)15(9)21-18(19)28/h2-4,11,13-14,22H,5-8H2,1H3,(H,21,28)(H,24,25)/t11-,13+,14-,19+/m0/s1
• InChIKey: YAJRBPABJNXEOH-GNEJLTCGSA-N
• XLogP: 0.57
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.84
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3S,3aR,6aS)-7'-chloro-5-(2-methoxyethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid?

The IUPAC name of 3-[(1S,3S,3aR,6aS)-7'-chloro-5-(2-methoxyethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid (CID 29053169) is 3-[(1S,3S,3aR,6aS)-7'-chloro-5-(2-methoxyethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid.

What is the SMILES notation for 3-[(1S,3S,3aR,6aS)-7'-chloro-5-(2-methoxyethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid?

The canonical SMILES for 3-[(1S,3S,3aR,6aS)-7'-chloro-5-(2-methoxyethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid is COCCN1C(=O)[C@@H]2[C@H](CCC(=O)O)N[C@@]3(C(=O)Nc4c(Cl)cccc43)[C@@H]2C1=O.

What is the InChIKey of 3-[(1S,3S,3aR,6aS)-7'-chloro-5-(2-methoxyethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid?

The InChIKey is YAJRBPABJNXEOH-GNEJLTCGSA-N. The full InChI is InChI=1S/C19H20ClN3O6/c1-29-8-7-23-16(26)13-11(5-6-12(24)25)22-19(14(13)17(23)27)9-3-2-4-10(20)15(9)21-18(19)28/h2-4,11,13-14,22H,5-8H2,1H3,(H,21,28)(H,24,25)/t11-,13+,14-,19+/m0/s1.

What are the key properties of 3-[(1S,3S,3aR,6aS)-7'-chloro-5-(2-methoxyethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid?

3-[(1S,3S,3aR,6aS)-7'-chloro-5-(2-methoxyethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid has a molecular weight of 421.84 g/mol, XLogP of 0.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,3S,3aR,6aS)-7'-chloro-5-(2-methoxyethyl)-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanoic acid is sourced from PubChem (CID 29053169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).