ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-isoquinolin-7-ylpropanoate

C20H29NO3Si — CID 11314376

IUPACethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-isoquinolin-7-ylpropanoate
SMILESCCOC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)c1ccc2ccncc2c1
InChIInChI=1S/C20H29NO3Si/c1-7-23-19(22)13-18(24-25(5,6)20(2,3)4)16-9-8-15-10-11-21-14-17(15)12-16/h8-12,14,18H,7,13H2,1-6H3/t18-/m0/s1
InChIKeyDDJZGWUXBPGXFZ-SFHVURJKSA-N
MW359.54 g/mol
LogP5.25
Rot. Bonds6

About ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-isoquinolin-7-ylpropanoate

ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-isoquinolin-7-ylpropanoate (PubChem CID 11314376) has the molecular formula C20H29NO3Si and a molecular weight of 359.54 g/mol. Its IUPAC name is ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-isoquinolin-7-ylpropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-isoquinolin-7-ylpropanoate
PubChem CID11314376
Molecular FormulaC20H29NO3Si
Molecular Weight359.54 g/mol
Exact Mass359.19
IUPAC Nameethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-isoquinolin-7-ylpropanoate
SMILESCCOC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)c1ccc2ccncc2c1
InChIInChI=1S/C20H29NO3Si/c1-7-23-19(22)13-18(24-25(5,6)20(2,3)4)16-9-8-15-10-11-21-14-17(15)12-16/h8-12,14,18H,7,13H2,1-6H3/t18-/m0/s1
InChIKeyDDJZGWUXBPGXFZ-SFHVURJKSA-N
XLogP5.25
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.54
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-isoquinolin-7-ylpropanoate with MolForge

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Related Compounds

ethyl 2-isoquinolin-6-ylacetate
CID 53408596
ethyl 3-[tert-butyl(dimethyl)silyl]oxy-3-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)propanoate
CID 177466391
ethyl (3S)-3-hydroxy-3-naphthalen-2-ylpropanoate
CID 13023961
ethyl 2-isoquinolin-6-yloxyacetate
CID 138975938
ethyl 4-isoquinolin-6-ylbut-3-enoate
CID 170796328
tert-butyl (2S)-2-isoquinolin-7-yloxypentanoate
CID 124514510
ethyl 2-(isoquinolin-7-ylamino)-2-oxoacetate
CID 58603917
ethyl 2-methylpropanoate;isoquinoline
CID 158006464
ethyl (E,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxyphenyl)pent-2-enoate
CID 11703319
tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-4-ylethyl]carbamate
CID 175783177
ethyl (4S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpentanoate
CID 102382083
ethyl 2-(isoquinolin-6-ylmethylamino)acetate
CID 107038009

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-isoquinolin-7-ylpropanoate?
The IUPAC name of ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-isoquinolin-7-ylpropanoate (CID 11314376) is ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-isoquinolin-7-ylpropanoate.
What is the SMILES notation for ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-isoquinolin-7-ylpropanoate?
The canonical SMILES for ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-isoquinolin-7-ylpropanoate is CCOC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)c1ccc2ccncc2c1.
What is the InChIKey of ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-isoquinolin-7-ylpropanoate?
The InChIKey is DDJZGWUXBPGXFZ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H29NO3Si/c1-7-23-19(22)13-18(24-25(5,6)20(2,3)4)16-9-8-15-10-11-21-14-17(15)12-16/h8-12,14,18H,7,13H2,1-6H3/t18-/m0/s1.
What are the key properties of ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-isoquinolin-7-ylpropanoate?
ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-isoquinolin-7-ylpropanoate has a molecular weight of 359.54 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-isoquinolin-7-ylpropanoate is sourced from PubChem (CID 11314376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).