tert-butyl (5S)-5-[2-[6-bromo-4-(difluoromethyl)-7-methylindazol-2-yl]-3-ethoxy-3-oxopropanoyl]-4-azaspiro[2.4]heptane-4-carboxylate

C25H30BrF2N3O5 — CID 163388523

About tert-butyl (5S)-5-[2-[6-bromo-4-(difluoromethyl)-7-methylindazol-2-yl]-3-ethoxy-3-oxopropanoyl]-4-azaspiro[2.4]heptane-4-carboxylate

tert-butyl (5S)-5-[2-[6-bromo-4-(difluoromethyl)-7-methylindazol-2-yl]-3-ethoxy-3-oxopropanoyl]-4-azaspiro[2.4]heptane-4-carboxylate (PubChem CID 163388523) has the molecular formula C25H30BrF2N3O5 and a molecular weight of 570.43 g/mol. Its IUPAC name is tert-butyl (5S)-5-[2-[6-bromo-4-(difluoromethyl)-7-methylindazol-2-yl]-3-ethoxy-3-oxopropanoyl]-4-azaspiro[2.4]heptane-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (5S)-5-[2-[6-bromo-4-(difluoromethyl)-7-methylindazol-2-yl]-3-ethoxy-3-oxopropanoyl]-4-azaspiro[2.4]heptane-4-carboxylate
• PubChem CID: 163388523
• Molecular Formula: C25H30BrF2N3O5
• Molecular Weight: 570.43 g/mol
• Exact Mass: 569.13
• IUPAC Name: tert-butyl (5S)-5-[2-[6-bromo-4-(difluoromethyl)-7-methylindazol-2-yl]-3-ethoxy-3-oxopropanoyl]-4-azaspiro[2.4]heptane-4-carboxylate
• SMILES: CCOC(=O)C(C(=O)[C@@H]1CCC2(CC2)N1C(=O)OC(C)(C)C)n1cc2c(C(F)F)cc(Br)c(C)c2n1
• InChI: InChI=1S/C25H30BrF2N3O5/c1-6-35-22(33)19(30-12-15-14(21(27)28)11-16(26)13(2)18(15)29-30)20(32)17-7-8-25(9-10-25)31(17)23(34)36-24(3,4)5/h11-12,17,19,21H,6-10H2,1-5H3/t17-,19?/m0/s1
• InChIKey: KPSJQTGNVKAAEI-KKFHFHRHSA-N
• XLogP: 5.65
• TPSA: 90.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.43
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-5-[2-[6-bromo-4-(difluoromethyl)-7-methylindazol-2-yl]-3-ethoxy-3-oxopropanoyl]-4-azaspiro[2.4]heptane-4-carboxylate?

The IUPAC name of tert-butyl (5S)-5-[2-[6-bromo-4-(difluoromethyl)-7-methylindazol-2-yl]-3-ethoxy-3-oxopropanoyl]-4-azaspiro[2.4]heptane-4-carboxylate (CID 163388523) is tert-butyl (5S)-5-[2-[6-bromo-4-(difluoromethyl)-7-methylindazol-2-yl]-3-ethoxy-3-oxopropanoyl]-4-azaspiro[2.4]heptane-4-carboxylate.

What is the SMILES notation for tert-butyl (5S)-5-[2-[6-bromo-4-(difluoromethyl)-7-methylindazol-2-yl]-3-ethoxy-3-oxopropanoyl]-4-azaspiro[2.4]heptane-4-carboxylate?

The canonical SMILES for tert-butyl (5S)-5-[2-[6-bromo-4-(difluoromethyl)-7-methylindazol-2-yl]-3-ethoxy-3-oxopropanoyl]-4-azaspiro[2.4]heptane-4-carboxylate is CCOC(=O)C(C(=O)[C@@H]1CCC2(CC2)N1C(=O)OC(C)(C)C)n1cc2c(C(F)F)cc(Br)c(C)c2n1.

What is the InChIKey of tert-butyl (5S)-5-[2-[6-bromo-4-(difluoromethyl)-7-methylindazol-2-yl]-3-ethoxy-3-oxopropanoyl]-4-azaspiro[2.4]heptane-4-carboxylate?

The InChIKey is KPSJQTGNVKAAEI-KKFHFHRHSA-N. The full InChI is InChI=1S/C25H30BrF2N3O5/c1-6-35-22(33)19(30-12-15-14(21(27)28)11-16(26)13(2)18(15)29-30)20(32)17-7-8-25(9-10-25)31(17)23(34)36-24(3,4)5/h11-12,17,19,21H,6-10H2,1-5H3/t17-,19?/m0/s1.

What are the key properties of tert-butyl (5S)-5-[2-[6-bromo-4-(difluoromethyl)-7-methylindazol-2-yl]-3-ethoxy-3-oxopropanoyl]-4-azaspiro[2.4]heptane-4-carboxylate?

tert-butyl (5S)-5-[2-[6-bromo-4-(difluoromethyl)-7-methylindazol-2-yl]-3-ethoxy-3-oxopropanoyl]-4-azaspiro[2.4]heptane-4-carboxylate has a molecular weight of 570.43 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5S)-5-[2-[6-bromo-4-(difluoromethyl)-7-methylindazol-2-yl]-3-ethoxy-3-oxopropanoyl]-4-azaspiro[2.4]heptane-4-carboxylate is sourced from PubChem (CID 163388523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).