[3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-methoxyphenyl]methylcarbamic acid

C22H31NO4Si — CID 68909307

IUPAC[3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-methoxyphenyl]methylcarbamic acid
SMILESCOc1cc(CNC(=O)O)cc(-c2cccc(CO[Si](C)(C)C(C)(C)C)c2)c1
InChIInChI=1S/C22H31NO4Si/c1-22(2,3)28(5,6)27-15-16-8-7-9-18(10-16)19-11-17(14-23-21(24)25)12-20(13-19)26-4/h7-13,23H,14-15H2,1-6H3,(H,24,25)
InChIKeyXSFOSLUXWSUKCB-UHFFFAOYSA-N
MW401.58 g/mol
LogP5.65
Rot. Bonds7

About [3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-methoxyphenyl]methylcarbamic acid

[3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-methoxyphenyl]methylcarbamic acid (PubChem CID 68909307) has the molecular formula C22H31NO4Si and a molecular weight of 401.58 g/mol. Its IUPAC name is [3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-methoxyphenyl]methylcarbamic acid.

Molecular Properties

Compound Name[3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-methoxyphenyl]methylcarbamic acid
PubChem CID68909307
Molecular FormulaC22H31NO4Si
Molecular Weight401.58 g/mol
Exact Mass401.20
IUPAC Name[3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-methoxyphenyl]methylcarbamic acid
SMILESCOc1cc(CNC(=O)O)cc(-c2cccc(CO[Si](C)(C)C(C)(C)C)c2)c1
InChIInChI=1S/C22H31NO4Si/c1-22(2,3)28(5,6)27-15-16-8-7-9-18(10-16)19-11-17(14-23-21(24)25)12-20(13-19)26-4/h7-13,23H,14-15H2,1-6H3,(H,24,25)
InChIKeyXSFOSLUXWSUKCB-UHFFFAOYSA-N
XLogP5.65
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.58
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-fluorophenyl]methylcarbamic acid
CID 68910061
(3,5-dimethoxyphenyl)methylcarbamic acid
CID 67370524
methyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methoxybenzoate
CID 58377303
[3-cyano-5-[3-[[dimethyl(propan-2-yl)silyl]oxymethyl]phenyl]phenyl]methylcarbamic acid;ethane
CID 68907182
1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]ethanone
CID 171363881
methyl 3-amino-6-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]pyrazine-2-carboxylate
CID 58710604
3-[3-(hydroxymethyl)phenyl]-5-methoxyphenol
CID 53220760
[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methanamine
CID 22049979
tert-butyl-dimethyl-[[3-(1-phenylethenyl)phenyl]methoxy]silane
CID 86054113
[3-(furan-3-yl)phenyl]methylcarbamic acid
CID 86653352
methyl 4-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-2-carboxylate
CID 90375137
6-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(3-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 71232258

Frequently Asked Questions

What is the IUPAC name of [3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-methoxyphenyl]methylcarbamic acid?
The IUPAC name of [3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-methoxyphenyl]methylcarbamic acid (CID 68909307) is [3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-methoxyphenyl]methylcarbamic acid.
What is the SMILES notation for [3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-methoxyphenyl]methylcarbamic acid?
The canonical SMILES for [3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-methoxyphenyl]methylcarbamic acid is COc1cc(CNC(=O)O)cc(-c2cccc(CO[Si](C)(C)C(C)(C)C)c2)c1.
What is the InChIKey of [3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-methoxyphenyl]methylcarbamic acid?
The InChIKey is XSFOSLUXWSUKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO4Si/c1-22(2,3)28(5,6)27-15-16-8-7-9-18(10-16)19-11-17(14-23-21(24)25)12-20(13-19)26-4/h7-13,23H,14-15H2,1-6H3,(H,24,25).
What are the key properties of [3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-methoxyphenyl]methylcarbamic acid?
[3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-methoxyphenyl]methylcarbamic acid has a molecular weight of 401.58 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-methoxyphenyl]methylcarbamic acid is sourced from PubChem (CID 68909307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).