tert-butyl [4-(3-triethoxysilylpropylcarbamoyloxymethyl)phenyl] carbonate

C22H37NO8Si — CID 58871421

IUPACtert-butyl [4-(3-triethoxysilylpropylcarbamoyloxymethyl)phenyl] carbonate
SMILESCCO[Si](CCCNC(=O)OCc1ccc(OC(=O)OC(C)(C)C)cc1)(OCC)OCC
InChIInChI=1S/C22H37NO8Si/c1-7-27-32(28-8-2,29-9-3)16-10-15-23-20(24)26-17-18-11-13-19(14-12-18)30-21(25)31-22(4,5)6/h11-14H,7-10,15-17H2,1-6H3,(H,23,24)
InChIKeyLLEQDNIAPCOIME-UHFFFAOYSA-N
MW471.62 g/mol
LogP4.67
Rot. Bonds13

About tert-butyl [4-(3-triethoxysilylpropylcarbamoyloxymethyl)phenyl] carbonate

tert-butyl [4-(3-triethoxysilylpropylcarbamoyloxymethyl)phenyl] carbonate (PubChem CID 58871421) has the molecular formula C22H37NO8Si and a molecular weight of 471.62 g/mol. Its IUPAC name is tert-butyl [4-(3-triethoxysilylpropylcarbamoyloxymethyl)phenyl] carbonate.

Molecular Properties

Compound Nametert-butyl [4-(3-triethoxysilylpropylcarbamoyloxymethyl)phenyl] carbonate
PubChem CID58871421
Molecular FormulaC22H37NO8Si
Molecular Weight471.62 g/mol
Exact Mass471.23
IUPAC Nametert-butyl [4-(3-triethoxysilylpropylcarbamoyloxymethyl)phenyl] carbonate
SMILESCCO[Si](CCCNC(=O)OCc1ccc(OC(=O)OC(C)(C)C)cc1)(OCC)OCC
InChIInChI=1S/C22H37NO8Si/c1-7-27-32(28-8-2,29-9-3)16-10-15-23-20(24)26-17-18-11-13-19(14-12-18)30-21(25)31-22(4,5)6/h11-14H,7-10,15-17H2,1-6H3,(H,23,24)
InChIKeyLLEQDNIAPCOIME-UHFFFAOYSA-N
XLogP4.67
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(3-triethoxysilylpropylcarbamoyloxymethyl)benzoic acid
CID 141473259
[4-(N-phenylanilino)phenyl]methyl N-(3-triethoxysilylpropyl)carbamate
CID 20771518
[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]methyl N-(3-triethoxysilylpropyl)carbamate
CID 59065485
N,N-dimethylaniline;4-(3-triethoxysilylpropylcarbamoyloxymethyl)benzoic acid
CID 175092573
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[[3-oxo-3-(3-triethoxysilylpropylamino)propyl]amino]pentanoate
CID 101368595
tert-butyl (4-butylphenyl) carbonate
CID 22625486
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
4-[4-[6-(3-triethoxysilylpropylcarbamoyloxy)hexoxy]phenyl]but-2-enoic acid
CID 174373801
CID 102423672
CID 102423672
[4-(propylcarbamoyloxy)phenyl]methyl 2,2-dimethylpropanoate
CID 58962186
tert-butyl (4-hydroxyphenyl) carbonate
CID 22345869

Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-(3-triethoxysilylpropylcarbamoyloxymethyl)phenyl] carbonate?
The IUPAC name of tert-butyl [4-(3-triethoxysilylpropylcarbamoyloxymethyl)phenyl] carbonate (CID 58871421) is tert-butyl [4-(3-triethoxysilylpropylcarbamoyloxymethyl)phenyl] carbonate.
What is the SMILES notation for tert-butyl [4-(3-triethoxysilylpropylcarbamoyloxymethyl)phenyl] carbonate?
The canonical SMILES for tert-butyl [4-(3-triethoxysilylpropylcarbamoyloxymethyl)phenyl] carbonate is CCO[Si](CCCNC(=O)OCc1ccc(OC(=O)OC(C)(C)C)cc1)(OCC)OCC.
What is the InChIKey of tert-butyl [4-(3-triethoxysilylpropylcarbamoyloxymethyl)phenyl] carbonate?
The InChIKey is LLEQDNIAPCOIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO8Si/c1-7-27-32(28-8-2,29-9-3)16-10-15-23-20(24)26-17-18-11-13-19(14-12-18)30-21(25)31-22(4,5)6/h11-14H,7-10,15-17H2,1-6H3,(H,23,24).
What are the key properties of tert-butyl [4-(3-triethoxysilylpropylcarbamoyloxymethyl)phenyl] carbonate?
tert-butyl [4-(3-triethoxysilylpropylcarbamoyloxymethyl)phenyl] carbonate has a molecular weight of 471.62 g/mol, XLogP of 4.67, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [4-(3-triethoxysilylpropylcarbamoyloxymethyl)phenyl] carbonate is sourced from PubChem (CID 58871421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).