tert-butyl (3S,5S,6R)-3-[[3-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate

C38H51NO5Si — CID 57296200

IUPACtert-butyl (3S,5S,6R)-3-[[3-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](Cc2ccc(O[Si](C)(C)C(C)(C)C)c(C(C)(C)C)c2)C(=O)O[C@H](c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C38H51NO5Si/c1-36(2,3)29-24-26(22-23-31(29)44-45(10,11)38(7,8)9)25-30-34(40)42-33(28-20-16-13-17-21-28)32(27-18-14-12-15-19-27)39(30)35(41)43-37(4,5)6/h12-24,30,32-33H,25H2,1-11H3/t30-,32-,33+/m0/s1
InChIKeyXDJMOHBEGBPRFN-FLPLPDKSSA-N
MW629.91 g/mol
LogP9.56
Rot. Bonds6

About tert-butyl (3S,5S,6R)-3-[[3-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate

tert-butyl (3S,5S,6R)-3-[[3-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate (PubChem CID 57296200) has the molecular formula C38H51NO5Si and a molecular weight of 629.91 g/mol. Its IUPAC name is tert-butyl (3S,5S,6R)-3-[[3-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5S,6R)-3-[[3-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate
PubChem CID57296200
Molecular FormulaC38H51NO5Si
Molecular Weight629.91 g/mol
Exact Mass629.35
IUPAC Nametert-butyl (3S,5S,6R)-3-[[3-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](Cc2ccc(O[Si](C)(C)C(C)(C)C)c(C(C)(C)C)c2)C(=O)O[C@H](c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C38H51NO5Si/c1-36(2,3)29-24-26(22-23-31(29)44-45(10,11)38(7,8)9)25-30-34(40)42-33(28-20-16-13-17-21-28)32(27-18-14-12-15-19-27)39(30)35(41)43-37(4,5)6/h12-24,30,32-33H,25H2,1-11H3/t30-,32-,33+/m0/s1
InChIKeyXDJMOHBEGBPRFN-FLPLPDKSSA-N
XLogP9.56
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.91
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S,5S,6R)-3-but-3-enyl-2-oxo-5,6-diphenylmorpholine-4-carboxylate
CID 10454077
tert-butyl (3S,5S,6R)-3-[(2,4-dimethoxy-3-methyl-5-phenylmethoxyphenyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate
CID 11621486
tert-butyl (3R,5R,6S)-3-[(1-methylcyclopropyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate
CID 90891236
ditert-butyl 2-[[(3S,5S,6R)-2-oxo-5,6-diphenyl-4-phenylmethoxycarbonylmorpholin-3-yl]methyl]propanedioate
CID 10875824
(2R)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoic acid;tert-butyl (2S,3R)-6-oxo-2,3-diphenylmorpholine-4-carboxylate;tert-butyl (3R,5R,6S)-2-oxo-5,6-diphenyl-3-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-4-carboxylate;ethane
CID 159015812
benzyl (3R,5R,6S)-3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate
CID 15513782
tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252
tert-butyl (3R,5R,6S)-2-oxo-5,6-diphenyl-3-[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]morpholine-4-carboxylate
CID 90791180
benzyl (2S,3R)-6-[tert-butyl(dimethyl)silyl]oxy-2,3-diphenyl-2,3-dihydro-1,4-oxazine-4-carboxylate
CID 11954744
benzoyloxymethyl 3-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxybenzoate
CID 67706731
benzyl (3S,5S,6R)-3-(dimethoxymethyl)-2-oxo-5,6-diphenylmorpholine-4-carboxylate
CID 11202040
benzyl (5S,6R)-3-[(1S)-1-(benzylamino)-3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate
CID 134884357

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5S,6R)-3-[[3-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate?
The IUPAC name of tert-butyl (3S,5S,6R)-3-[[3-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate (CID 57296200) is tert-butyl (3S,5S,6R)-3-[[3-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (3S,5S,6R)-3-[[3-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate?
The canonical SMILES for tert-butyl (3S,5S,6R)-3-[[3-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate is CC(C)(C)OC(=O)N1[C@@H](Cc2ccc(O[Si](C)(C)C(C)(C)C)c(C(C)(C)C)c2)C(=O)O[C@H](c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of tert-butyl (3S,5S,6R)-3-[[3-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate?
The InChIKey is XDJMOHBEGBPRFN-FLPLPDKSSA-N. The full InChI is InChI=1S/C38H51NO5Si/c1-36(2,3)29-24-26(22-23-31(29)44-45(10,11)38(7,8)9)25-30-34(40)42-33(28-20-16-13-17-21-28)32(27-18-14-12-15-19-27)39(30)35(41)43-37(4,5)6/h12-24,30,32-33H,25H2,1-11H3/t30-,32-,33+/m0/s1.
What are the key properties of tert-butyl (3S,5S,6R)-3-[[3-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate?
tert-butyl (3S,5S,6R)-3-[[3-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate has a molecular weight of 629.91 g/mol, XLogP of 9.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5S,6R)-3-[[3-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate is sourced from PubChem (CID 57296200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).