tert-butyl N-[[3-methyl-4-(2-triphenylsilylsulfanylethyl)phenyl]methyl]carbamate

C33H37NO2SSi — CID 89113221

IUPACtert-butyl N-[[3-methyl-4-(2-triphenylsilylsulfanylethyl)phenyl]methyl]carbamate
SMILESCc1cc(CNC(=O)OC(C)(C)C)ccc1CCS[Si](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H37NO2SSi/c1-26-24-27(25-34-32(35)36-33(2,3)4)20-21-28(26)22-23-37-38(29-14-8-5-9-15-29,30-16-10-6-11-17-30)31-18-12-7-13-19-31/h5-21,24H,22-23,25H2,1-4H3,(H,34,35)
InChIKeyHGNIVWIYBKTHPR-UHFFFAOYSA-N
MW539.82 g/mol
LogP5.96
Rot. Bonds9

About tert-butyl N-[[3-methyl-4-(2-triphenylsilylsulfanylethyl)phenyl]methyl]carbamate

tert-butyl N-[[3-methyl-4-(2-triphenylsilylsulfanylethyl)phenyl]methyl]carbamate (PubChem CID 89113221) has the molecular formula C33H37NO2SSi and a molecular weight of 539.82 g/mol. Its IUPAC name is tert-butyl N-[[3-methyl-4-(2-triphenylsilylsulfanylethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-methyl-4-(2-triphenylsilylsulfanylethyl)phenyl]methyl]carbamate
PubChem CID89113221
Molecular FormulaC33H37NO2SSi
Molecular Weight539.82 g/mol
Exact Mass539.23
IUPAC Nametert-butyl N-[[3-methyl-4-(2-triphenylsilylsulfanylethyl)phenyl]methyl]carbamate
SMILESCc1cc(CNC(=O)OC(C)(C)C)ccc1CCS[Si](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H37NO2SSi/c1-26-24-27(25-34-32(35)36-33(2,3)4)20-21-28(26)22-23-37-38(29-14-8-5-9-15-29,30-16-10-6-11-17-30)31-18-12-7-13-19-31/h5-21,24H,22-23,25H2,1-4H3,(H,34,35)
InChIKeyHGNIVWIYBKTHPR-UHFFFAOYSA-N
XLogP5.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.82
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 66616766
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[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid
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tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate
CID 59483479
tert-butyl N-[(6-anilino-4-methyl-3-pyridinyl)methyl]carbamate
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tert-butyl N-[2-oxo-2-[3-[[(2-phenylacetyl)amino]methyl]anilino]ethyl]carbamate
CID 108918347
tert-butyl N-[[4-(benzenesulfonyl)phenyl]methyl]carbamate
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tert-butyl N-[2-[3-[[3-(2-methylphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918569
tert-butyl N-[2-[4-[[3-(2-methylphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917776
benzyl N-[[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 58686438
4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carboxylic acid
CID 160827228
tert-butyl N-[[4-(formamidomethyl)naphthalen-1-yl]methyl]carbamate
CID 140632383

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-methyl-4-(2-triphenylsilylsulfanylethyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-methyl-4-(2-triphenylsilylsulfanylethyl)phenyl]methyl]carbamate (CID 89113221) is tert-butyl N-[[3-methyl-4-(2-triphenylsilylsulfanylethyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-methyl-4-(2-triphenylsilylsulfanylethyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-methyl-4-(2-triphenylsilylsulfanylethyl)phenyl]methyl]carbamate is Cc1cc(CNC(=O)OC(C)(C)C)ccc1CCS[Si](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[[3-methyl-4-(2-triphenylsilylsulfanylethyl)phenyl]methyl]carbamate?
The InChIKey is HGNIVWIYBKTHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37NO2SSi/c1-26-24-27(25-34-32(35)36-33(2,3)4)20-21-28(26)22-23-37-38(29-14-8-5-9-15-29,30-16-10-6-11-17-30)31-18-12-7-13-19-31/h5-21,24H,22-23,25H2,1-4H3,(H,34,35).
What are the key properties of tert-butyl N-[[3-methyl-4-(2-triphenylsilylsulfanylethyl)phenyl]methyl]carbamate?
tert-butyl N-[[3-methyl-4-(2-triphenylsilylsulfanylethyl)phenyl]methyl]carbamate has a molecular weight of 539.82 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-methyl-4-(2-triphenylsilylsulfanylethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 89113221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).