tert-butyl N-[tert-butyl(dimethyl)silyl]oxy-N-[4-(5-fluoro-2-methoxyphenyl)-4-hydroxybutyl]carbamate

C22H38FNO5Si — CID 87411671

IUPACtert-butyl N-[tert-butyl(dimethyl)silyl]oxy-N-[4-(5-fluoro-2-methoxyphenyl)-4-hydroxybutyl]carbamate
SMILESCOc1ccc(F)cc1C(O)CCCN(O[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H38FNO5Si/c1-21(2,3)28-20(26)24(29-30(8,9)22(4,5)6)14-10-11-18(25)17-15-16(23)12-13-19(17)27-7/h12-13,15,18,25H,10-11,14H2,1-9H3
InChIKeyHTLHHOOVPILXTK-UHFFFAOYSA-N
MW443.63 g/mol
LogP5.82
Rot. Bonds8

About tert-butyl N-[tert-butyl(dimethyl)silyl]oxy-N-[4-(5-fluoro-2-methoxyphenyl)-4-hydroxybutyl]carbamate

tert-butyl N-[tert-butyl(dimethyl)silyl]oxy-N-[4-(5-fluoro-2-methoxyphenyl)-4-hydroxybutyl]carbamate (PubChem CID 87411671) has the molecular formula C22H38FNO5Si and a molecular weight of 443.63 g/mol. Its IUPAC name is tert-butyl N-[tert-butyl(dimethyl)silyl]oxy-N-[4-(5-fluoro-2-methoxyphenyl)-4-hydroxybutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[tert-butyl(dimethyl)silyl]oxy-N-[4-(5-fluoro-2-methoxyphenyl)-4-hydroxybutyl]carbamate
PubChem CID87411671
Molecular FormulaC22H38FNO5Si
Molecular Weight443.63 g/mol
Exact Mass443.25
IUPAC Nametert-butyl N-[tert-butyl(dimethyl)silyl]oxy-N-[4-(5-fluoro-2-methoxyphenyl)-4-hydroxybutyl]carbamate
SMILESCOc1ccc(F)cc1C(O)CCCN(O[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H38FNO5Si/c1-21(2,3)28-20(26)24(29-30(8,9)22(4,5)6)14-10-11-18(25)17-15-16(23)12-13-19(17)27-7/h12-13,15,18,25H,10-11,14H2,1-9H3
InChIKeyHTLHHOOVPILXTK-UHFFFAOYSA-N
XLogP5.82
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.63
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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(1R)-1-(5-fluoro-2-methoxyphenyl)-2-[methyl(propan-2-yl)amino]ethanol
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1-(5-fluoro-2-methoxyphenyl)-4-methoxy-3-methylbutan-1-ol
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tert-butyl 3-[(5-fluoro-2-methoxyphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[tert-butyl(dimethyl)silyl]oxy-N-[4-(5-fluoro-2-methoxyphenyl)-4-hydroxybutyl]carbamate?
The IUPAC name of tert-butyl N-[tert-butyl(dimethyl)silyl]oxy-N-[4-(5-fluoro-2-methoxyphenyl)-4-hydroxybutyl]carbamate (CID 87411671) is tert-butyl N-[tert-butyl(dimethyl)silyl]oxy-N-[4-(5-fluoro-2-methoxyphenyl)-4-hydroxybutyl]carbamate.
What is the SMILES notation for tert-butyl N-[tert-butyl(dimethyl)silyl]oxy-N-[4-(5-fluoro-2-methoxyphenyl)-4-hydroxybutyl]carbamate?
The canonical SMILES for tert-butyl N-[tert-butyl(dimethyl)silyl]oxy-N-[4-(5-fluoro-2-methoxyphenyl)-4-hydroxybutyl]carbamate is COc1ccc(F)cc1C(O)CCCN(O[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[tert-butyl(dimethyl)silyl]oxy-N-[4-(5-fluoro-2-methoxyphenyl)-4-hydroxybutyl]carbamate?
The InChIKey is HTLHHOOVPILXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38FNO5Si/c1-21(2,3)28-20(26)24(29-30(8,9)22(4,5)6)14-10-11-18(25)17-15-16(23)12-13-19(17)27-7/h12-13,15,18,25H,10-11,14H2,1-9H3.
What are the key properties of tert-butyl N-[tert-butyl(dimethyl)silyl]oxy-N-[4-(5-fluoro-2-methoxyphenyl)-4-hydroxybutyl]carbamate?
tert-butyl N-[tert-butyl(dimethyl)silyl]oxy-N-[4-(5-fluoro-2-methoxyphenyl)-4-hydroxybutyl]carbamate has a molecular weight of 443.63 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[tert-butyl(dimethyl)silyl]oxy-N-[4-(5-fluoro-2-methoxyphenyl)-4-hydroxybutyl]carbamate is sourced from PubChem (CID 87411671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).