tert-butyl N-[2-[2-acetyl-4-methoxy-5-(2-trimethylsilylethoxymethoxy)phenyl]ethyl]carbamate

C22H37NO6Si — CID 167346069

IUPACtert-butyl N-[2-[2-acetyl-4-methoxy-5-(2-trimethylsilylethoxymethoxy)phenyl]ethyl]carbamate
SMILESCOc1cc(C(C)=O)c(CCNC(=O)OC(C)(C)C)cc1OCOCC[Si](C)(C)C
InChIInChI=1S/C22H37NO6Si/c1-16(24)18-14-19(26-5)20(28-15-27-11-12-30(6,7)8)13-17(18)9-10-23-21(25)29-22(2,3)4/h13-14H,9-12,15H2,1-8H3,(H,23,25)
InChIKeyHBTOQWVJJDQJII-UHFFFAOYSA-N
MW439.63 g/mol
LogP4.66
Rot. Bonds11

About tert-butyl N-[2-[2-acetyl-4-methoxy-5-(2-trimethylsilylethoxymethoxy)phenyl]ethyl]carbamate

tert-butyl N-[2-[2-acetyl-4-methoxy-5-(2-trimethylsilylethoxymethoxy)phenyl]ethyl]carbamate (PubChem CID 167346069) has the molecular formula C22H37NO6Si and a molecular weight of 439.63 g/mol. Its IUPAC name is tert-butyl N-[2-[2-acetyl-4-methoxy-5-(2-trimethylsilylethoxymethoxy)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-acetyl-4-methoxy-5-(2-trimethylsilylethoxymethoxy)phenyl]ethyl]carbamate
PubChem CID167346069
Molecular FormulaC22H37NO6Si
Molecular Weight439.63 g/mol
Exact Mass439.24
IUPAC Nametert-butyl N-[2-[2-acetyl-4-methoxy-5-(2-trimethylsilylethoxymethoxy)phenyl]ethyl]carbamate
SMILESCOc1cc(C(C)=O)c(CCNC(=O)OC(C)(C)C)cc1OCOCC[Si](C)(C)C
InChIInChI=1S/C22H37NO6Si/c1-16(24)18-14-19(26-5)20(28-15-27-11-12-30(6,7)8)13-17(18)9-10-23-21(25)29-22(2,3)4/h13-14H,9-12,15H2,1-8H3,(H,23,25)
InChIKeyHBTOQWVJJDQJII-UHFFFAOYSA-N
XLogP4.66
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.63
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(2-acetyl-5-hydroxy-4-methoxyphenyl)ethyl]carbamate
CID 167345934
tert-butyl N-[2-[5-methoxy-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]ethyl]carbamate
CID 168946645
tert-butyl N-[2-[4,5-dimethoxy-2,3-bis(sulfanyl)phenyl]ethyl]carbamate
CID 11420477
methyl 2-amino-4-methoxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate
CID 164580250
[4-bromo-2-methoxy-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 2,2-dimethylpropanoate
CID 56640944
tert-butyl N-[2-[2-[(E)-3-(5-bromo-2-methylphenyl)prop-2-enoyl]-4-methoxy-5-phenylmethoxyphenyl]ethyl]carbamate
CID 167345979
tert-butyl N-(2-pyrimidin-2-ylethyl)carbamate
CID 96537570
tert-butyl N-[2-(4-amino-3-methoxyphenyl)ethyl]carbamate
CID 22981165
tert-butyl N-[2-(3,4-dimethoxy-2-methylphenyl)ethyl]carbamate
CID 142979716
tert-butyl N-[3-(4-amino-3-methoxyphenoxy)propyl]carbamate
CID 164576734
methyl N-[2-[2-[[4,5-dimethoxy-2-[2-(methoxycarbonylamino)ethyl]phenyl]disulfanyl]-4,5-dimethoxyphenyl]ethyl]carbamate
CID 101093576
tert-butyl N-[4-[2-(2-trimethylsilylethoxymethoxy)anilino]cyclohexyl]carbamate
CID 164539784

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-acetyl-4-methoxy-5-(2-trimethylsilylethoxymethoxy)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-acetyl-4-methoxy-5-(2-trimethylsilylethoxymethoxy)phenyl]ethyl]carbamate (CID 167346069) is tert-butyl N-[2-[2-acetyl-4-methoxy-5-(2-trimethylsilylethoxymethoxy)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-acetyl-4-methoxy-5-(2-trimethylsilylethoxymethoxy)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-acetyl-4-methoxy-5-(2-trimethylsilylethoxymethoxy)phenyl]ethyl]carbamate is COc1cc(C(C)=O)c(CCNC(=O)OC(C)(C)C)cc1OCOCC[Si](C)(C)C.
What is the InChIKey of tert-butyl N-[2-[2-acetyl-4-methoxy-5-(2-trimethylsilylethoxymethoxy)phenyl]ethyl]carbamate?
The InChIKey is HBTOQWVJJDQJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO6Si/c1-16(24)18-14-19(26-5)20(28-15-27-11-12-30(6,7)8)13-17(18)9-10-23-21(25)29-22(2,3)4/h13-14H,9-12,15H2,1-8H3,(H,23,25).
What are the key properties of tert-butyl N-[2-[2-acetyl-4-methoxy-5-(2-trimethylsilylethoxymethoxy)phenyl]ethyl]carbamate?
tert-butyl N-[2-[2-acetyl-4-methoxy-5-(2-trimethylsilylethoxymethoxy)phenyl]ethyl]carbamate has a molecular weight of 439.63 g/mol, XLogP of 4.66, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-acetyl-4-methoxy-5-(2-trimethylsilylethoxymethoxy)phenyl]ethyl]carbamate is sourced from PubChem (CID 167346069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).