tert-butyl 3-bromo-6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazolo[3,4-b]pyrazine-1-carboxylate

C24H35BrN6O5 — CID 153300195

About tert-butyl 3-bromo-6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazolo[3,4-b]pyrazine-1-carboxylate

tert-butyl 3-bromo-6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazolo[3,4-b]pyrazine-1-carboxylate (PubChem CID 153300195) has the molecular formula C24H35BrN6O5 and a molecular weight of 567.49 g/mol. Its IUPAC name is tert-butyl 3-bromo-6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazolo[3,4-b]pyrazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-bromo-6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazolo[3,4-b]pyrazine-1-carboxylate
• PubChem CID: 153300195
• Molecular Formula: C24H35BrN6O5
• Molecular Weight: 567.49 g/mol
• Exact Mass: 566.19
• IUPAC Name: tert-butyl 3-bromo-6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazolo[3,4-b]pyrazine-1-carboxylate
• SMILES: C[C@@H]1OCC2(CCN(c3cnc4c(Br)nn(C(=O)OC(C)(C)C)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H35BrN6O5/c1-14-17(28-20(32)35-22(2,3)4)24(13-34-14)8-10-30(11-9-24)15-12-26-16-18(25)29-31(19(16)27-15)21(33)36-23(5,6)7/h12,14,17H,8-11,13H2,1-7H3,(H,28,32)/t14-,17+/m0/s1
• InChIKey: NCDPKSRRAFDUJX-WMLDXEAASA-N
• XLogP: 4.27
• TPSA: 120.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.49
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazolo[3,4-b]pyrazine-1-carboxylate?

The IUPAC name of tert-butyl 3-bromo-6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazolo[3,4-b]pyrazine-1-carboxylate (CID 153300195) is tert-butyl 3-bromo-6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazolo[3,4-b]pyrazine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-bromo-6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazolo[3,4-b]pyrazine-1-carboxylate?

The canonical SMILES for tert-butyl 3-bromo-6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazolo[3,4-b]pyrazine-1-carboxylate is C[C@@H]1OCC2(CCN(c3cnc4c(Br)nn(C(=O)OC(C)(C)C)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 3-bromo-6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazolo[3,4-b]pyrazine-1-carboxylate?

The InChIKey is NCDPKSRRAFDUJX-WMLDXEAASA-N. The full InChI is InChI=1S/C24H35BrN6O5/c1-14-17(28-20(32)35-22(2,3)4)24(13-34-14)8-10-30(11-9-24)15-12-26-16-18(25)29-31(19(16)27-15)21(33)36-23(5,6)7/h12,14,17H,8-11,13H2,1-7H3,(H,28,32)/t14-,17+/m0/s1.

What are the key properties of tert-butyl 3-bromo-6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazolo[3,4-b]pyrazine-1-carboxylate?

tert-butyl 3-bromo-6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazolo[3,4-b]pyrazine-1-carboxylate has a molecular weight of 567.49 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-bromo-6-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazolo[3,4-b]pyrazine-1-carboxylate is sourced from PubChem (CID 153300195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).