(2S)-1-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1,2-diphenylethyl]-2-methyl-2,6,7,8-tetrahydroquinolin-5-one

C30H39NO2Si — CID 11225260

IUPAC(2S)-1-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1,2-diphenylethyl]-2-methyl-2,6,7,8-tetrahydroquinolin-5-one
SMILESC[C@H]1C=CC2=C(CCCC2=O)N1[C@@H](c1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C30H39NO2Si/c1-22-20-21-25-26(18-13-19-27(25)32)31(22)28(23-14-9-7-10-15-23)29(24-16-11-8-12-17-24)33-34(5,6)30(2,3)4/h7-12,14-17,20-22,28-29H,13,18-19H2,1-6H3/t22-,28-,29+/m0/s1
InChIKeyRBOVFCUWAVWSMZ-PWUSVURUSA-N
MW473.73 g/mol
LogP7.76
Rot. Bonds6

About (2S)-1-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1,2-diphenylethyl]-2-methyl-2,6,7,8-tetrahydroquinolin-5-one

(2S)-1-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1,2-diphenylethyl]-2-methyl-2,6,7,8-tetrahydroquinolin-5-one (PubChem CID 11225260) has the molecular formula C30H39NO2Si and a molecular weight of 473.73 g/mol. Its IUPAC name is (2S)-1-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1,2-diphenylethyl]-2-methyl-2,6,7,8-tetrahydroquinolin-5-one.

Molecular Properties

Compound Name(2S)-1-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1,2-diphenylethyl]-2-methyl-2,6,7,8-tetrahydroquinolin-5-one
PubChem CID11225260
Molecular FormulaC30H39NO2Si
Molecular Weight473.73 g/mol
Exact Mass473.28
IUPAC Name(2S)-1-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1,2-diphenylethyl]-2-methyl-2,6,7,8-tetrahydroquinolin-5-one
SMILESC[C@H]1C=CC2=C(CCCC2=O)N1[C@@H](c1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1
InChIInChI=1S/C30H39NO2Si/c1-22-20-21-25-26(18-13-19-27(25)32)31(22)28(23-14-9-7-10-15-23)29(24-16-11-8-12-17-24)33-34(5,6)30(2,3)4/h7-12,14-17,20-22,28-29H,13,18-19H2,1-6H3/t22-,28-,29+/m0/s1
InChIKeyRBOVFCUWAVWSMZ-PWUSVURUSA-N
XLogP7.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.73
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(2S)-1-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1,2-diphenylethyl]-3-hydroxy-2-methyl-2,3,4,6,7,8-hexahydroquinolin-5-one
CID 134831608
1-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-2-methyl-2,7-dihydrofuro[3,4-b]pyridin-5-one
CID 11485967
1-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-2-methyl-2,7-dihydrofuro[3,4-b]pyridin-5-one
CID 11451965
(2S)-1-benzyl-2-[(1R)-1-trimethylsilylethyl]-2,6,7,8-tetrahydroquinolin-5-one
CID 122401994
1-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]piperidine-2,3-dione
CID 15438068
(1S,5R)-3-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-phenylpropan-2-yl]-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 10763659
(6R)-1-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-phenylethyl]-6-methylpiperidin-2-one
CID 15923317
(1S,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4,4-dichloro-2-methyl-1-phenylpentan-3-one
CID 15444578
tert-butyl-[2-[tert-butyl(dimethyl)silyl]oxy-1,2-bis(4-phenylphenyl)ethoxy]-dimethylsilane
CID 11467474
(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-N-methyl-1-phenylpropan-2-amine
CID 122223185
ethyl 2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-3-phenylpropanoate
CID 132548533
methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-iodo-3-phenylpropanoate
CID 101058380

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1,2-diphenylethyl]-2-methyl-2,6,7,8-tetrahydroquinolin-5-one?
The IUPAC name of (2S)-1-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1,2-diphenylethyl]-2-methyl-2,6,7,8-tetrahydroquinolin-5-one (CID 11225260) is (2S)-1-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1,2-diphenylethyl]-2-methyl-2,6,7,8-tetrahydroquinolin-5-one.
What is the SMILES notation for (2S)-1-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1,2-diphenylethyl]-2-methyl-2,6,7,8-tetrahydroquinolin-5-one?
The canonical SMILES for (2S)-1-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1,2-diphenylethyl]-2-methyl-2,6,7,8-tetrahydroquinolin-5-one is C[C@H]1C=CC2=C(CCCC2=O)N1[C@@H](c1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)c1ccccc1.
What is the InChIKey of (2S)-1-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1,2-diphenylethyl]-2-methyl-2,6,7,8-tetrahydroquinolin-5-one?
The InChIKey is RBOVFCUWAVWSMZ-PWUSVURUSA-N. The full InChI is InChI=1S/C30H39NO2Si/c1-22-20-21-25-26(18-13-19-27(25)32)31(22)28(23-14-9-7-10-15-23)29(24-16-11-8-12-17-24)33-34(5,6)30(2,3)4/h7-12,14-17,20-22,28-29H,13,18-19H2,1-6H3/t22-,28-,29+/m0/s1.
What are the key properties of (2S)-1-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1,2-diphenylethyl]-2-methyl-2,6,7,8-tetrahydroquinolin-5-one?
(2S)-1-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1,2-diphenylethyl]-2-methyl-2,6,7,8-tetrahydroquinolin-5-one has a molecular weight of 473.73 g/mol, XLogP of 7.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-1,2-diphenylethyl]-2-methyl-2,6,7,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 11225260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).