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

C41H54N2O6Si — CID 58018631

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

tert-butyl 4-[2-[6-[[(1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate (PubChem CID 58018631) has the molecular formula C41H54N2O6Si and a molecular weight of 698.98 g/mol. Its IUPAC name is tert-butyl 4-[2-[6-[[(1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[6-[[(1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
• PubChem CID: 58018631
• Molecular Formula: C41H54N2O6Si
• Molecular Weight: 698.98 g/mol
• Exact Mass: 698.38
• IUPAC Name: tert-butyl 4-[2-[6-[[(1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CCc2noc3c(CO)c(OC[C@H]4C[C@H]4CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)ccc23)CC1
• InChI: InChI=1S/C41H54N2O6Si/c1-40(2,3)48-39(45)43-23-21-29(22-24-43)17-19-36-34-18-20-37(35(26-44)38(34)49-42-36)46-27-30-25-31(30)28-47-50(41(4,5)6,32-13-9-7-10-14-32)33-15-11-8-12-16-33/h7-16,18,20,29-31,44H,17,19,21-28H2,1-6H3/t30-,31+/m1/s1
• InChIKey: DOEIDWMJUSCYLU-JSOSNVBQSA-N
• XLogP: 7.49
• TPSA: 94.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.98
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[[(1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[6-[[(1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate (CID 58018631) is tert-butyl 4-[2-[6-[[(1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[2-[6-[[(1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCc2noc3c(CO)c(OC[C@H]4C[C@H]4CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)ccc23)CC1.

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

The InChIKey is DOEIDWMJUSCYLU-JSOSNVBQSA-N. The full InChI is InChI=1S/C41H54N2O6Si/c1-40(2,3)48-39(45)43-23-21-29(22-24-43)17-19-36-34-18-20-37(35(26-44)38(34)49-42-36)46-27-30-25-31(30)28-47-50(41(4,5)6,32-13-9-7-10-14-32)33-15-11-8-12-16-33/h7-16,18,20,29-31,44H,17,19,21-28H2,1-6H3/t30-,31+/m1/s1.

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

tert-butyl 4-[2-[6-[[(1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 698.98 g/mol, XLogP of 7.49, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[6-[[(1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 58018631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).