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

C21H28FNO3Si — CID 68910061

IUPAC[3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-fluorophenyl]methylcarbamic acid
SMILESCC(C)(C)[Si](C)(C)OCc1cccc(-c2cc(F)cc(CNC(=O)O)c2)c1
InChIInChI=1S/C21H28FNO3Si/c1-21(2,3)27(4,5)26-14-15-7-6-8-17(9-15)18-10-16(11-19(22)12-18)13-23-20(24)25/h6-12,23H,13-14H2,1-5H3,(H,24,25)
InChIKeyIHQUXSBJONFWML-UHFFFAOYSA-N
MW389.54 g/mol
LogP5.78
Rot. Bonds6

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

[3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-fluorophenyl]methylcarbamic acid (PubChem CID 68910061) has the molecular formula C21H28FNO3Si and a molecular weight of 389.54 g/mol. Its IUPAC name is [3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-fluorophenyl]methylcarbamic acid.

Molecular Properties

Compound Name[3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-fluorophenyl]methylcarbamic acid
PubChem CID68910061
Molecular FormulaC21H28FNO3Si
Molecular Weight389.54 g/mol
Exact Mass389.18
IUPAC Name[3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-fluorophenyl]methylcarbamic acid
SMILESCC(C)(C)[Si](C)(C)OCc1cccc(-c2cc(F)cc(CNC(=O)O)c2)c1
InChIInChI=1S/C21H28FNO3Si/c1-21(2,3)27(4,5)26-14-15-7-6-8-17(9-15)18-10-16(11-19(22)12-18)13-23-20(24)25/h6-12,23H,13-14H2,1-5H3,(H,24,25)
InChIKeyIHQUXSBJONFWML-UHFFFAOYSA-N
XLogP5.78
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 [3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-fluorophenyl]methylcarbamic acid?
The IUPAC name of [3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-fluorophenyl]methylcarbamic acid (CID 68910061) is [3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-fluorophenyl]methylcarbamic acid.
What is the SMILES notation for [3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-fluorophenyl]methylcarbamic acid?
The canonical SMILES for [3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-fluorophenyl]methylcarbamic acid is CC(C)(C)[Si](C)(C)OCc1cccc(-c2cc(F)cc(CNC(=O)O)c2)c1.
What is the InChIKey of [3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-fluorophenyl]methylcarbamic acid?
The InChIKey is IHQUXSBJONFWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FNO3Si/c1-21(2,3)27(4,5)26-14-15-7-6-8-17(9-15)18-10-16(11-19(22)12-18)13-23-20(24)25/h6-12,23H,13-14H2,1-5H3,(H,24,25).
What are the key properties of [3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-fluorophenyl]methylcarbamic acid?
[3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-fluorophenyl]methylcarbamic acid has a molecular weight of 389.54 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-5-fluorophenyl]methylcarbamic acid is sourced from PubChem (CID 68910061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).