tert-butyl N-[(1S)-1'-(3-bromo-5-methylphenyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;1,3-dibromo-5-methylbenzene;methane

C52H71Br3N4O4 — CID 159669453

About tert-butyl N-[(1S)-1'-(3-bromo-5-methylphenyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;1,3-dibromo-5-methylbenzene;methane

tert-butyl N-[(1S)-1'-(3-bromo-5-methylphenyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;1,3-dibromo-5-methylbenzene;methane (PubChem CID 159669453) has the molecular formula C52H71Br3N4O4 and a molecular weight of 1055.88 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1'-(3-bromo-5-methylphenyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;1,3-dibromo-5-methylbenzene;methane.

Molecular Properties

• Compound Name: tert-butyl N-[(1S)-1'-(3-bromo-5-methylphenyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;1,3-dibromo-5-methylbenzene;methane
• PubChem CID: 159669453
• Molecular Formula: C52H71Br3N4O4
• Molecular Weight: 1055.88 g/mol
• Exact Mass: 1052.30
• IUPAC Name: tert-butyl N-[(1S)-1'-(3-bromo-5-methylphenyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;1,3-dibromo-5-methylbenzene;methane
• SMILES: C.C.CC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCNCC2.Cc1cc(Br)cc(Br)c1.Cc1cc(Br)cc(N2CCC3(CC2)Cc2ccccc2[C@H]3NC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C25H31BrN2O2.C18H26N2O2.C7H6Br2.2CH4/c1-17-13-19(26)15-20(14-17)28-11-9-25(10-12-28)16-18-7-5-6-8-21(18)22(25)27-23(29)30-24(2,3)4;1-17(2,3)22-16(21)20-15-14-7-5-4-6-13(14)12-18(15)8-10-19-11-9-18;1-5-2-6(8)4-7(9)3-5;;/h5-8,13-15,22H,9-12,16H2,1-4H3,(H,27,29);4-7,15,19H,8-12H2,1-3H3,(H,20,21);2-4H,1H3;2*1H4/t22-;15-;;;/m11.../s1
• InChIKey: MTUVPQSDSXYMHU-WWTPUHTCSA-N
• XLogP: 14.14
• TPSA: 91.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1055.88
LogP ≤ 5	14.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1'-(3-bromo-5-methylphenyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;1,3-dibromo-5-methylbenzene;methane?

The IUPAC name of tert-butyl N-[(1S)-1'-(3-bromo-5-methylphenyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;1,3-dibromo-5-methylbenzene;methane (CID 159669453) is tert-butyl N-[(1S)-1'-(3-bromo-5-methylphenyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;1,3-dibromo-5-methylbenzene;methane.

What is the SMILES notation for tert-butyl N-[(1S)-1'-(3-bromo-5-methylphenyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;1,3-dibromo-5-methylbenzene;methane?

The canonical SMILES for tert-butyl N-[(1S)-1'-(3-bromo-5-methylphenyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;1,3-dibromo-5-methylbenzene;methane is C.C.CC(C)(C)OC(=O)N[C@@H]1c2ccccc2CC12CCNCC2.Cc1cc(Br)cc(Br)c1.Cc1cc(Br)cc(N2CCC3(CC2)Cc2ccccc2[C@H]3NC(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl N-[(1S)-1'-(3-bromo-5-methylphenyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;1,3-dibromo-5-methylbenzene;methane?

The InChIKey is MTUVPQSDSXYMHU-WWTPUHTCSA-N. The full InChI is InChI=1S/C25H31BrN2O2.C18H26N2O2.C7H6Br2.2CH4/c1-17-13-19(26)15-20(14-17)28-11-9-25(10-12-28)16-18-7-5-6-8-21(18)22(25)27-23(29)30-24(2,3)4;1-17(2,3)22-16(21)20-15-14-7-5-4-6-13(14)12-18(15)8-10-19-11-9-18;1-5-2-6(8)4-7(9)3-5;;/h5-8,13-15,22H,9-12,16H2,1-4H3,(H,27,29);4-7,15,19H,8-12H2,1-3H3,(H,20,21);2-4H,1H3;2*1H4/t22-;15-;;;/m11.../s1.

What are the key properties of tert-butyl N-[(1S)-1'-(3-bromo-5-methylphenyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;1,3-dibromo-5-methylbenzene;methane?

tert-butyl N-[(1S)-1'-(3-bromo-5-methylphenyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;1,3-dibromo-5-methylbenzene;methane has a molecular weight of 1055.88 g/mol, XLogP of 14.14, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S)-1'-(3-bromo-5-methylphenyl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;tert-butyl N-[(1S)-spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]carbamate;1,3-dibromo-5-methylbenzene;methane is sourced from PubChem (CID 159669453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).