ethyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C19H31NO3Si — CID 10521786

IUPACethyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1Cc2ccccc2C[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H31NO3Si/c1-7-22-18(21)20-13-16-11-9-8-10-15(16)12-17(20)14-23-24(5,6)19(2,3)4/h8-11,17H,7,12-14H2,1-6H3/t17-/m0/s1
InChIKeyCJTAZLRBIKXXFQ-KRWDZBQOSA-N
MW349.55 g/mol
LogP4.59
Rot. Bonds4

About ethyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

ethyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 10521786) has the molecular formula C19H31NO3Si and a molecular weight of 349.55 g/mol. Its IUPAC name is ethyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID10521786
Molecular FormulaC19H31NO3Si
Molecular Weight349.55 g/mol
Exact Mass349.21
IUPAC Nameethyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)N1Cc2ccccc2C[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H31NO3Si/c1-7-22-18(21)20-13-16-11-9-8-10-15(16)12-17(20)14-23-24(5,6)19(2,3)4/h8-11,17H,7,12-14H2,1-6H3/t17-/m0/s1
InChIKeyCJTAZLRBIKXXFQ-KRWDZBQOSA-N
XLogP4.59
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.55
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11846416
[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-hydroxy-5-methoxy-2-nitrophenyl)methanone
CID 140882285
butyl (3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 145027243
2-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate
CID 7145130
benzyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 171372709
2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxycarbonyl-4-oxopiperidine-1-carboxylic acid
CID 66590923
(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethoxycarbonyl-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 91568304
1-O-benzyl 5-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[4-[2-(2-chlorophenoxy)ethoxy]phenyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 66589849
tert-butyl 3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(1-hydroxy-2-nitrohexyl)benzoate
CID 90123445
3-O-benzyl 1-O-ethyl (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxopyrrolidine-1,3-dicarboxylate
CID 10410733
2-(benzenesulfonyl)-1-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydroindol-1-yl]ethanone
CID 10837070
ethyl 1-methyl-1,3-dihydroisoindole-2-carboxylate
CID 126758255

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of ethyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 10521786) is ethyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for ethyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for ethyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCOC(=O)N1Cc2ccccc2C[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is CJTAZLRBIKXXFQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H31NO3Si/c1-7-22-18(21)20-13-16-11-9-8-10-15(16)12-17(20)14-23-24(5,6)19(2,3)4/h8-11,17H,7,12-14H2,1-6H3/t17-/m0/s1.
What are the key properties of ethyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
ethyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 349.55 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 10521786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).