benzyl (5S,6R)-3-[(1S)-1-(benzylamino)-3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate

C40H48N2O5Si — CID 134884357

IUPACbenzyl (5S,6R)-3-[(1S)-1-(benzylamino)-3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate
SMILESCC(C)(C)[Si](C)(C)OCC[C@H](NCc1ccccc1)C1C(=O)O[C@H](c2ccccc2)[C@H](c2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C40H48N2O5Si/c1-40(2,3)48(4,5)46-27-26-34(41-28-30-18-10-6-11-19-30)36-38(43)47-37(33-24-16-9-17-25-33)35(32-22-14-8-15-23-32)42(36)39(44)45-29-31-20-12-7-13-21-31/h6-25,34-37,41H,26-29H2,1-5H3/t34-,35-,36?,37+/m0/s1
InChIKeySZPUAEXPUGUUQN-YPYRDUQCSA-N
MW664.92 g/mol
LogP8.60
Rot. Bonds12

About benzyl (5S,6R)-3-[(1S)-1-(benzylamino)-3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate

benzyl (5S,6R)-3-[(1S)-1-(benzylamino)-3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate (PubChem CID 134884357) has the molecular formula C40H48N2O5Si and a molecular weight of 664.92 g/mol. Its IUPAC name is benzyl (5S,6R)-3-[(1S)-1-(benzylamino)-3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate.

Molecular Properties

Compound Namebenzyl (5S,6R)-3-[(1S)-1-(benzylamino)-3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate
PubChem CID134884357
Molecular FormulaC40H48N2O5Si
Molecular Weight664.92 g/mol
Exact Mass664.33
IUPAC Namebenzyl (5S,6R)-3-[(1S)-1-(benzylamino)-3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate
SMILESCC(C)(C)[Si](C)(C)OCC[C@H](NCc1ccccc1)C1C(=O)O[C@H](c2ccccc2)[C@H](c2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C40H48N2O5Si/c1-40(2,3)48(4,5)46-27-26-34(41-28-30-18-10-6-11-19-30)36-38(43)47-37(33-24-16-9-17-25-33)35(32-22-14-8-15-23-32)42(36)39(44)45-29-31-20-12-7-13-21-31/h6-25,34-37,41H,26-29H2,1-5H3/t34-,35-,36?,37+/m0/s1
InChIKeySZPUAEXPUGUUQN-YPYRDUQCSA-N
XLogP8.60
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.92
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl (3S,5S,6R)-3-(dimethoxymethyl)-2-oxo-5,6-diphenylmorpholine-4-carboxylate
CID 11202040
ditert-butyl 2-[[(3S,5S,6R)-2-oxo-5,6-diphenyl-4-phenylmethoxycarbonylmorpholin-3-yl]methyl]propanedioate
CID 10875824
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
benzyl (2S,3R)-6-[tert-butyl(dimethyl)silyl]oxy-2,3-diphenyl-2,3-dihydro-1,4-oxazine-4-carboxylate
CID 11954744
benzyl (3S,5S,6R)-3-(4-iodobutyl)-2-oxo-5,6-diphenylmorpholine-4-carboxylate
CID 11365118
benzyl (2S,4S)-4-[(2S)-butan-2-yl]-2-tert-butyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 172639718
benzyl (3R,5R,6S)-3-[(R)-(6-methoxyquinolin-4-yl)-triethylsilyloxymethyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate
CID 11954746
benzyl N-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-oxobutan-2-yl]carbamate
CID 175899923
benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1-carboxylate
CID 52915467
benzyl N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethoxycarbonylamino]cyclohexyl]carbamate
CID 142754448
benzyl (3R,5R,6S)-3-[(4S)-5-methoxy-5-oxo-4-[3-[(4S)-5-oxo-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]propanoylamino]pentyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate
CID 10033248
benzyl (4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 102150396

Frequently Asked Questions

What is the IUPAC name of benzyl (5S,6R)-3-[(1S)-1-(benzylamino)-3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate?
The IUPAC name of benzyl (5S,6R)-3-[(1S)-1-(benzylamino)-3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate (CID 134884357) is benzyl (5S,6R)-3-[(1S)-1-(benzylamino)-3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate.
What is the SMILES notation for benzyl (5S,6R)-3-[(1S)-1-(benzylamino)-3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate?
The canonical SMILES for benzyl (5S,6R)-3-[(1S)-1-(benzylamino)-3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate is CC(C)(C)[Si](C)(C)OCC[C@H](NCc1ccccc1)C1C(=O)O[C@H](c2ccccc2)[C@H](c2ccccc2)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (5S,6R)-3-[(1S)-1-(benzylamino)-3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate?
The InChIKey is SZPUAEXPUGUUQN-YPYRDUQCSA-N. The full InChI is InChI=1S/C40H48N2O5Si/c1-40(2,3)48(4,5)46-27-26-34(41-28-30-18-10-6-11-19-30)36-38(43)47-37(33-24-16-9-17-25-33)35(32-22-14-8-15-23-32)42(36)39(44)45-29-31-20-12-7-13-21-31/h6-25,34-37,41H,26-29H2,1-5H3/t34-,35-,36?,37+/m0/s1.
What are the key properties of benzyl (5S,6R)-3-[(1S)-1-(benzylamino)-3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate?
benzyl (5S,6R)-3-[(1S)-1-(benzylamino)-3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate has a molecular weight of 664.92 g/mol, XLogP of 8.60, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5S,6R)-3-[(1S)-1-(benzylamino)-3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate is sourced from PubChem (CID 134884357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).