tert-butyl (3S,5S,6R)-3-[(2,4-dimethoxy-3-methyl-5-phenylmethoxyphenyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate

C38H41NO7 — CID 11621486

IUPACtert-butyl (3S,5S,6R)-3-[(2,4-dimethoxy-3-methyl-5-phenylmethoxyphenyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate
SMILESCOc1c(C[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2C(=O)OC(C)(C)C)cc(OCc2ccccc2)c(OC)c1C
InChIInChI=1S/C38H41NO7/c1-25-33(42-5)29(23-31(34(25)43-6)44-24-26-16-10-7-11-17-26)22-30-36(40)45-35(28-20-14-9-15-21-28)32(27-18-12-8-13-19-27)39(30)37(41)46-38(2,3)4/h7-21,23,30,32,35H,22,24H2,1-6H3/t30-,32-,35+/m0/s1
InChIKeyGEZCDGJIQRCSBU-YIYHDALESA-N
MW623.75 g/mol
LogP7.78
Rot. Bonds9

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

tert-butyl (3S,5S,6R)-3-[(2,4-dimethoxy-3-methyl-5-phenylmethoxyphenyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate (PubChem CID 11621486) has the molecular formula C38H41NO7 and a molecular weight of 623.75 g/mol. Its IUPAC name is tert-butyl (3S,5S,6R)-3-[(2,4-dimethoxy-3-methyl-5-phenylmethoxyphenyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5S,6R)-3-[(2,4-dimethoxy-3-methyl-5-phenylmethoxyphenyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate
PubChem CID11621486
Molecular FormulaC38H41NO7
Molecular Weight623.75 g/mol
Exact Mass623.29
IUPAC Nametert-butyl (3S,5S,6R)-3-[(2,4-dimethoxy-3-methyl-5-phenylmethoxyphenyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate
SMILESCOc1c(C[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2C(=O)OC(C)(C)C)cc(OCc2ccccc2)c(OC)c1C
InChIInChI=1S/C38H41NO7/c1-25-33(42-5)29(23-31(34(25)43-6)44-24-26-16-10-7-11-17-26)22-30-36(40)45-35(28-20-14-9-15-21-28)32(27-18-12-8-13-19-27)39(30)37(41)46-38(2,3)4/h7-21,23,30,32,35H,22,24H2,1-6H3/t30-,32-,35+/m0/s1
InChIKeyGEZCDGJIQRCSBU-YIYHDALESA-N
XLogP7.78
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.75
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
ditert-butyl 2-[[(3S,5S,6R)-2-oxo-5,6-diphenyl-4-phenylmethoxycarbonylmorpholin-3-yl]methyl]propanedioate
CID 10875824
tert-butyl (3R,5R,6S)-3-[(1-methylcyclopropyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate
CID 90891236
tert-butyl (3S,5S,6R)-3-but-3-enyl-2-oxo-5,6-diphenylmorpholine-4-carboxylate
CID 10454077
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 (3S,5S,6R)-3-(dimethoxymethyl)-2-oxo-5,6-diphenylmorpholine-4-carboxylate
CID 11202040
tert-butyl 4-methoxy-5-phenylmethoxyindole-1-carboxylate
CID 58020630
(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
tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252
benzyl (3S,5S,6R)-3-(4-iodobutyl)-2-oxo-5,6-diphenylmorpholine-4-carboxylate
CID 11365118
tert-butyl (1R,6R,11aS)-8,10-dimethoxy-9-methyl-4-oxo-7-phenylmethoxy-6-(phenylmethoxymethyl)-1-phenylsulfanyl-3,6,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinoline-2-carboxylate
CID 11714606
tert-butyl N-[(2R,3S,4S)-5-oxo-2-phenyl-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-3-yl]carbamate
CID 10504037

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5S,6R)-3-[(2,4-dimethoxy-3-methyl-5-phenylmethoxyphenyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate?
The IUPAC name of tert-butyl (3S,5S,6R)-3-[(2,4-dimethoxy-3-methyl-5-phenylmethoxyphenyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate (CID 11621486) is tert-butyl (3S,5S,6R)-3-[(2,4-dimethoxy-3-methyl-5-phenylmethoxyphenyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (3S,5S,6R)-3-[(2,4-dimethoxy-3-methyl-5-phenylmethoxyphenyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate?
The canonical SMILES for tert-butyl (3S,5S,6R)-3-[(2,4-dimethoxy-3-methyl-5-phenylmethoxyphenyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate is COc1c(C[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2C(=O)OC(C)(C)C)cc(OCc2ccccc2)c(OC)c1C.
What is the InChIKey of tert-butyl (3S,5S,6R)-3-[(2,4-dimethoxy-3-methyl-5-phenylmethoxyphenyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate?
The InChIKey is GEZCDGJIQRCSBU-YIYHDALESA-N. The full InChI is InChI=1S/C38H41NO7/c1-25-33(42-5)29(23-31(34(25)43-6)44-24-26-16-10-7-11-17-26)22-30-36(40)45-35(28-20-14-9-15-21-28)32(27-18-12-8-13-19-27)39(30)37(41)46-38(2,3)4/h7-21,23,30,32,35H,22,24H2,1-6H3/t30-,32-,35+/m0/s1.
What are the key properties of tert-butyl (3S,5S,6R)-3-[(2,4-dimethoxy-3-methyl-5-phenylmethoxyphenyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate?
tert-butyl (3S,5S,6R)-3-[(2,4-dimethoxy-3-methyl-5-phenylmethoxyphenyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate has a molecular weight of 623.75 g/mol, XLogP of 7.78, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5S,6R)-3-[(2,4-dimethoxy-3-methyl-5-phenylmethoxyphenyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate is sourced from PubChem (CID 11621486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).