tert-butyl 4-[2-[6-[[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate

C41H54N2O5Si — CID 68920317

About tert-butyl 4-[2-[6-[[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[6-[[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate (PubChem CID 68920317) has the molecular formula C41H54N2O5Si and a molecular weight of 682.98 g/mol. Its IUPAC name is tert-butyl 4-[2-[6-[[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[6-[[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
• PubChem CID: 68920317
• Molecular Formula: C41H54N2O5Si
• Molecular Weight: 682.98 g/mol
• Exact Mass: 682.38
• IUPAC Name: tert-butyl 4-[2-[6-[[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
• SMILES: Cc1c(OCC2(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC2)ccc2c(CCC3CCN(C(=O)OC(C)(C)C)CC3)noc12
• InChI: InChI=1S/C41H54N2O5Si/c1-30-36(21-19-34-35(42-48-37(30)34)20-18-31-22-26-43(27-23-31)38(44)47-39(2,3)4)45-28-41(24-25-41)29-46-49(40(5,6)7,32-14-10-8-11-15-32)33-16-12-9-13-17-33/h8-17,19,21,31H,18,20,22-29H2,1-7H3
• InChIKey: ZMBRYTLYIWJVGS-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 74.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.98
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[6-[[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[6-[[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate (CID 68920317) is tert-butyl 4-[2-[6-[[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[6-[[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[6-[[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate is Cc1c(OCC2(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC2)ccc2c(CCC3CCN(C(=O)OC(C)(C)C)CC3)noc12.

What is the InChIKey of tert-butyl 4-[2-[6-[[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?

The InChIKey is ZMBRYTLYIWJVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54N2O5Si/c1-30-36(21-19-34-35(42-48-37(30)34)20-18-31-22-26-43(27-23-31)38(44)47-39(2,3)4)45-28-41(24-25-41)29-46-49(40(5,6)7,32-14-10-8-11-15-32)33-16-12-9-13-17-33/h8-17,19,21,31H,18,20,22-29H2,1-7H3.

What are the key properties of tert-butyl 4-[2-[6-[[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?

tert-butyl 4-[2-[6-[[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 682.98 g/mol, XLogP of 8.45, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[6-[[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 68920317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).