tert-butyl (3R,4S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R,3R)-2,3-dihydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-1-carboxylate

C31H50N2O6Si — CID 68565976

IUPACtert-butyl (3R,4S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R,3R)-2,3-dihydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-1-carboxylate
SMILESCOc1cnc2cccc([C@@H](O)[C@H](O)C[C@@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3CCO[Si](C)(C)C(C)(C)C)c2c1
InChIInChI=1S/C31H50N2O6Si/c1-30(2,3)39-29(36)33-15-13-21(22(20-33)14-16-38-40(8,9)31(4,5)6)17-27(34)28(35)24-11-10-12-26-25(24)18-23(37-7)19-32-26/h10-12,18-19,21-22,27-28,34-35H,13-17,20H2,1-9H3/t21-,22-,27+,28+/m0/s1
InChIKeyBTGNZFRAMYYXDN-SHRQFBHGSA-N
MW574.84 g/mol
LogP6.31
Rot. Bonds9

About tert-butyl (3R,4S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R,3R)-2,3-dihydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-1-carboxylate

tert-butyl (3R,4S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R,3R)-2,3-dihydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-1-carboxylate (PubChem CID 68565976) has the molecular formula C31H50N2O6Si and a molecular weight of 574.84 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R,3R)-2,3-dihydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R,3R)-2,3-dihydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-1-carboxylate
PubChem CID68565976
Molecular FormulaC31H50N2O6Si
Molecular Weight574.84 g/mol
Exact Mass574.34
IUPAC Nametert-butyl (3R,4S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R,3R)-2,3-dihydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-1-carboxylate
SMILESCOc1cnc2cccc([C@@H](O)[C@H](O)C[C@@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3CCO[Si](C)(C)C(C)(C)C)c2c1
InChIInChI=1S/C31H50N2O6Si/c1-30(2,3)39-29(36)33-15-13-21(22(20-33)14-16-38-40(8,9)31(4,5)6)17-27(34)28(35)24-11-10-12-26-25(24)18-23(37-7)19-32-26/h10-12,18-19,21-22,27-28,34-35H,13-17,20H2,1-9H3/t21-,22-,27+,28+/m0/s1
InChIKeyBTGNZFRAMYYXDN-SHRQFBHGSA-N
XLogP6.31
TPSA101.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.84
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (3R,4S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R,3R)-2,3-dihydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R,4R)-3-formyl-4-[(3S)-3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-1-carboxylate
CID 87498695
tert-butyl (3R,4R)-3-(2-hydroxyethyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-1-carboxylate
CID 69353248
tert-butyl (3R,4R)-3-(2,2-dimethyl-1,3-dioxol-4-yl)-4-[3-(3-methoxyquinolin-5-yl)prop-2-enyl]piperidine-1-carboxylate
CID 141248515
(1R,2R)-3-[(3R,4S)-1-[1-(2,5-difluorophenyl)prop-2-enyl]-3-(2-hydroxyethyl)piperidin-4-yl]-1-(3-methoxyquinolin-5-yl)propane-1,2-diol
CID 11598726
tert-butyl (3R,4R)-3-[(1R)-1,2-dihydroxyethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-1-carboxylate
CID 71052996
tert-butyl (3R,4R)-3-ethenyl-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-1-carboxylate
CID 69345737
(3S)-4-[2-(9-methoxy-2,3-dihydro-[1,4]oxazino[2,3-c]quinolin-1-yl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 143875852
[(3R,4R)-4-[3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]-1-(2-phenylsulfanylethyl)piperidin-3-yl] hydrogen carbonate
CID 68567832
tert-butyl (3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[(1R)-1-phenylethyl]amino]piperidine-1-carboxylate
CID 169265665
tert-butyl 4-[2-[(3-hydroxy-6-methoxyquinolin-4-yl)amino]ethyl]-3-(methylsulfonylcarbamoyl)piperidine-1-carboxylate
CID 70961020
tert-butyl 3-(quinoxalin-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 71630298
1-(3-methoxyquinolin-5-yl)ethanol
CID 141175761

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R,3R)-2,3-dihydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R,3R)-2,3-dihydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-1-carboxylate (CID 68565976) is tert-butyl (3R,4S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R,3R)-2,3-dihydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R,3R)-2,3-dihydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R,3R)-2,3-dihydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-1-carboxylate is COc1cnc2cccc([C@@H](O)[C@H](O)C[C@@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3CCO[Si](C)(C)C(C)(C)C)c2c1.
What is the InChIKey of tert-butyl (3R,4S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R,3R)-2,3-dihydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-1-carboxylate?
The InChIKey is BTGNZFRAMYYXDN-SHRQFBHGSA-N. The full InChI is InChI=1S/C31H50N2O6Si/c1-30(2,3)39-29(36)33-15-13-21(22(20-33)14-16-38-40(8,9)31(4,5)6)17-27(34)28(35)24-11-10-12-26-25(24)18-23(37-7)19-32-26/h10-12,18-19,21-22,27-28,34-35H,13-17,20H2,1-9H3/t21-,22-,27+,28+/m0/s1.
What are the key properties of tert-butyl (3R,4S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R,3R)-2,3-dihydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-1-carboxylate?
tert-butyl (3R,4S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R,3R)-2,3-dihydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-1-carboxylate has a molecular weight of 574.84 g/mol, XLogP of 6.31, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R,3R)-2,3-dihydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-1-carboxylate is sourced from PubChem (CID 68565976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).