ethyl (5R)-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3,6-diethoxy-2H-pyrazine-5-carboxylate

C24H38N2O5Si — CID 100935704

IUPACethyl (5R)-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3,6-diethoxy-2H-pyrazine-5-carboxylate
SMILESCCOC(=O)[C@]1([C@@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)N=C(OCC)CN=C1OCC
InChIInChI=1S/C24H38N2O5Si/c1-9-28-19-17-25-21(29-10-2)24(26-19,22(27)30-11-3)20(18-15-13-12-14-16-18)31-32(7,8)23(4,5)6/h12-16,20H,9-11,17H2,1-8H3/t20-,24+/m0/s1
InChIKeyNNCRNUHZADNLTQ-GBXCKJPGSA-N
MW462.66 g/mol
LogP4.93
Rot. Bonds8

About ethyl (5R)-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3,6-diethoxy-2H-pyrazine-5-carboxylate

ethyl (5R)-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3,6-diethoxy-2H-pyrazine-5-carboxylate (PubChem CID 100935704) has the molecular formula C24H38N2O5Si and a molecular weight of 462.66 g/mol. Its IUPAC name is ethyl (5R)-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3,6-diethoxy-2H-pyrazine-5-carboxylate.

Molecular Properties

Compound Nameethyl (5R)-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3,6-diethoxy-2H-pyrazine-5-carboxylate
PubChem CID100935704
Molecular FormulaC24H38N2O5Si
Molecular Weight462.66 g/mol
Exact Mass462.25
IUPAC Nameethyl (5R)-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3,6-diethoxy-2H-pyrazine-5-carboxylate
SMILESCCOC(=O)[C@]1([C@@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)N=C(OCC)CN=C1OCC
InChIInChI=1S/C24H38N2O5Si/c1-9-28-19-17-25-21(29-10-2)24(26-19,22(27)30-11-3)20(18-15-13-12-14-16-18)31-32(7,8)23(4,5)6/h12-16,20H,9-11,17H2,1-8H3/t20-,24+/m0/s1
InChIKeyNNCRNUHZADNLTQ-GBXCKJPGSA-N
XLogP4.93
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.66
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpropanoate
CID 132548533
ethyl (2S)-3,3-dimethyl-2-phenylbutanoate
CID 66805498
ethyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methyl-3-phenylpropanoate
CID 134927879
ethyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]peroxy-2-methyl-3-phenylpropanoate
CID 134918633
ethyl (2R)-2-[[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1,2-diphenylethyl]-ethoxyamino]butanoate
CID 11190937
ethyl (4S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpentanoate
CID 102382083
ethyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dichloro-5-phenylpent-2-enoate
CID 102343029
ethyl 2-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-3-(2-hydroxyphenyl)propanoate
CID 153447732
ethyl (2E,4E,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-oxo-7-phenylhepta-2,4-dienoate
CID 135026288
3-[[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]but-3-en-2-one
CID 102483532
ethyl 2-[tert-butyl(dimethyl)silyl]oxy-3-chloro-3-phenylsulfanylpropanoate
CID 138975548
methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-iodo-3-phenylpropanoate
CID 101058380

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3,6-diethoxy-2H-pyrazine-5-carboxylate?
The IUPAC name of ethyl (5R)-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3,6-diethoxy-2H-pyrazine-5-carboxylate (CID 100935704) is ethyl (5R)-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3,6-diethoxy-2H-pyrazine-5-carboxylate.
What is the SMILES notation for ethyl (5R)-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3,6-diethoxy-2H-pyrazine-5-carboxylate?
The canonical SMILES for ethyl (5R)-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3,6-diethoxy-2H-pyrazine-5-carboxylate is CCOC(=O)[C@]1([C@@H](O[Si](C)(C)C(C)(C)C)c2ccccc2)N=C(OCC)CN=C1OCC.
What is the InChIKey of ethyl (5R)-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3,6-diethoxy-2H-pyrazine-5-carboxylate?
The InChIKey is NNCRNUHZADNLTQ-GBXCKJPGSA-N. The full InChI is InChI=1S/C24H38N2O5Si/c1-9-28-19-17-25-21(29-10-2)24(26-19,22(27)30-11-3)20(18-15-13-12-14-16-18)31-32(7,8)23(4,5)6/h12-16,20H,9-11,17H2,1-8H3/t20-,24+/m0/s1.
What are the key properties of ethyl (5R)-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3,6-diethoxy-2H-pyrazine-5-carboxylate?
ethyl (5R)-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3,6-diethoxy-2H-pyrazine-5-carboxylate has a molecular weight of 462.66 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-5-[(S)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-3,6-diethoxy-2H-pyrazine-5-carboxylate is sourced from PubChem (CID 100935704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).