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

C58H72N2O7Si2 — CID 87665477

IUPAC[2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methyl 4-[2-[6-[[2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)[Si](OCC1CC1COC(=O)N1CCC(CCc2noc3c(CO)c(OCC4CC4CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)ccc23)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C58H72N2O7Si2/c1-57(2,3)68(47-19-11-7-12-20-47,48-21-13-8-14-22-48)65-40-45-35-43(45)38-63-54-30-28-51-53(59-67-55(51)52(54)37-61)29-27-42-31-33-60(34-32-42)56(62)64-39-44-36-46(44)41-66-69(58(4,5)6,49-23-15-9-16-24-49)50-25-17-10-18-26-50/h7-26,28,30,42-46,61H,27,29,31-41H2,1-6H3
InChIKeyIEZFNPKJPMNTGM-UHFFFAOYSA-N
MW965.39 g/mol
LogP9.91
Rot. Bonds19

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

[2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methyl 4-[2-[6-[[2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate (PubChem CID 87665477) has the molecular formula C58H72N2O7Si2 and a molecular weight of 965.39 g/mol. Its IUPAC name is [2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methyl 4-[2-[6-[[2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name[2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methyl 4-[2-[6-[[2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
PubChem CID87665477
Molecular FormulaC58H72N2O7Si2
Molecular Weight965.39 g/mol
Exact Mass964.49
IUPAC Name[2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methyl 4-[2-[6-[[2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)[Si](OCC1CC1COC(=O)N1CCC(CCc2noc3c(CO)c(OCC4CC4CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)ccc23)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C58H72N2O7Si2/c1-57(2,3)68(47-19-11-7-12-20-47,48-21-13-8-14-22-48)65-40-45-35-43(45)38-63-54-30-28-51-53(59-67-55(51)52(54)37-61)29-27-42-31-33-60(34-32-42)56(62)64-39-44-36-46(44)41-66-69(58(4,5)6,49-23-15-9-16-24-49)50-25-17-10-18-26-50/h7-26,28,30,42-46,61H,27,29,31-41H2,1-6H3
InChIKeyIEZFNPKJPMNTGM-UHFFFAOYSA-N
XLogP9.91
TPSA103.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.39
LogP ≤ 59.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methyl 4-[2-[6-[[2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of [2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methyl 4-[2-[6-[[2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate (CID 87665477) is [2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methyl 4-[2-[6-[[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 [2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methyl 4-[2-[6-[[2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for [2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methyl 4-[2-[6-[[2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate is CC(C)(C)[Si](OCC1CC1COC(=O)N1CCC(CCc2noc3c(CO)c(OCC4CC4CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)ccc23)CC1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methyl 4-[2-[6-[[2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is IEZFNPKJPMNTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H72N2O7Si2/c1-57(2,3)68(47-19-11-7-12-20-47,48-21-13-8-14-22-48)65-40-45-35-43(45)38-63-54-30-28-51-53(59-67-55(51)52(54)37-61)29-27-42-31-33-60(34-32-42)56(62)64-39-44-36-46(44)41-66-69(58(4,5)6,49-23-15-9-16-24-49)50-25-17-10-18-26-50/h7-26,28,30,42-46,61H,27,29,31-41H2,1-6H3.
What are the key properties of [2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methyl 4-[2-[6-[[2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate?
[2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methyl 4-[2-[6-[[2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 965.39 g/mol, XLogP of 9.91, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methyl 4-[2-[6-[[2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]methoxy]-7-(hydroxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 87665477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).