[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methanol;tert-butyl N-[[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C37H61Br2N3O7Si2 — CID 160602377

IUPAC[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methanol;tert-butyl N-[[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(CO)cc1Br.[H]/N=C(\NC(=O)OC(C)(C)C)N(Cc1ccc(O[Si](C)(C)C(C)(C)C)c(Br)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H40BrN3O5Si.C13H21BrO2Si/c1-22(2,3)31-20(29)27-19(26)28(21(30)32-23(4,5)6)15-16-12-13-18(17(25)14-16)33-34(10,11)24(7,8)9;1-13(2,3)17(4,5)16-12-7-6-10(9-15)8-11(12)14/h12-14H,15H2,1-11H3,(H2,26,27,29);6-8,15H,9H2,1-5H3
InChIKeyRELHEBHNHVRDOW-UHFFFAOYSA-N
MW875.89 g/mol
LogP11.36
Rot. Bonds7

About [3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methanol;tert-butyl N-[[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methanol;tert-butyl N-[[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 160602377) has the molecular formula C37H61Br2N3O7Si2 and a molecular weight of 875.89 g/mol. Its IUPAC name is [3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methanol;tert-butyl N-[[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Name[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methanol;tert-butyl N-[[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID160602377
Molecular FormulaC37H61Br2N3O7Si2
Molecular Weight875.89 g/mol
Exact Mass873.24
IUPAC Name[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methanol;tert-butyl N-[[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(CO)cc1Br.[H]/N=C(\NC(=O)OC(C)(C)C)N(Cc1ccc(O[Si](C)(C)C(C)(C)C)c(Br)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H40BrN3O5Si.C13H21BrO2Si/c1-22(2,3)31-20(29)27-19(26)28(21(30)32-23(4,5)6)15-16-12-13-18(17(25)14-16)33-34(10,11)24(7,8)9;1-13(2,3)17(4,5)16-12-7-6-10(9-15)8-11(12)14/h12-14H,15H2,1-11H3,(H2,26,27,29);6-8,15H,9H2,1-5H3
InChIKeyRELHEBHNHVRDOW-UHFFFAOYSA-N
XLogP11.36
TPSA130.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.89
LogP ≤ 511.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methanol;tert-butyl N-[[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of [3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methanol;tert-butyl N-[[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 160602377) is [3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methanol;tert-butyl N-[[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for [3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methanol;tert-butyl N-[[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for [3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methanol;tert-butyl N-[[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CC(C)(C)[Si](C)(C)Oc1ccc(CO)cc1Br.[H]/N=C(\NC(=O)OC(C)(C)C)N(Cc1ccc(O[Si](C)(C)C(C)(C)C)c(Br)c1)C(=O)OC(C)(C)C.
What is the InChIKey of [3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methanol;tert-butyl N-[[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is RELHEBHNHVRDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40BrN3O5Si.C13H21BrO2Si/c1-22(2,3)31-20(29)27-19(26)28(21(30)32-23(4,5)6)15-16-12-13-18(17(25)14-16)33-34(10,11)24(7,8)9;1-13(2,3)17(4,5)16-12-7-6-10(9-15)8-11(12)14/h12-14H,15H2,1-11H3,(H2,26,27,29);6-8,15H,9H2,1-5H3.
What are the key properties of [3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methanol;tert-butyl N-[[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methanol;tert-butyl N-[[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 875.89 g/mol, XLogP of 11.36, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methanol;tert-butyl N-[[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 160602377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).