ditert-butyl 2-[[(3S,5S,6R)-2-oxo-5,6-diphenyl-4-phenylmethoxycarbonylmorpholin-3-yl]methyl]propanedioate

C36H41NO8 — CID 10875824

IUPACditert-butyl 2-[[(3S,5S,6R)-2-oxo-5,6-diphenyl-4-phenylmethoxycarbonylmorpholin-3-yl]methyl]propanedioate
SMILESCC(C)(C)OC(=O)C(C[C@H]1C(=O)O[C@H](c2ccccc2)[C@H](c2ccccc2)N1C(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C36H41NO8/c1-35(2,3)44-31(38)27(32(39)45-36(4,5)6)22-28-33(40)43-30(26-20-14-9-15-21-26)29(25-18-12-8-13-19-25)37(28)34(41)42-23-24-16-10-7-11-17-24/h7-21,27-30H,22-23H2,1-6H3/t28-,29-,30+/m0/s1
InChIKeyLRSICIWBMHBZQE-OIFRRMEBSA-N
MW615.72 g/mol
LogP6.72
Rot. Bonds8

About ditert-butyl 2-[[(3S,5S,6R)-2-oxo-5,6-diphenyl-4-phenylmethoxycarbonylmorpholin-3-yl]methyl]propanedioate

ditert-butyl 2-[[(3S,5S,6R)-2-oxo-5,6-diphenyl-4-phenylmethoxycarbonylmorpholin-3-yl]methyl]propanedioate (PubChem CID 10875824) has the molecular formula C36H41NO8 and a molecular weight of 615.72 g/mol. Its IUPAC name is ditert-butyl 2-[[(3S,5S,6R)-2-oxo-5,6-diphenyl-4-phenylmethoxycarbonylmorpholin-3-yl]methyl]propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[[(3S,5S,6R)-2-oxo-5,6-diphenyl-4-phenylmethoxycarbonylmorpholin-3-yl]methyl]propanedioate
PubChem CID10875824
Molecular FormulaC36H41NO8
Molecular Weight615.72 g/mol
Exact Mass615.28
IUPAC Nameditert-butyl 2-[[(3S,5S,6R)-2-oxo-5,6-diphenyl-4-phenylmethoxycarbonylmorpholin-3-yl]methyl]propanedioate
SMILESCC(C)(C)OC(=O)C(C[C@H]1C(=O)O[C@H](c2ccccc2)[C@H](c2ccccc2)N1C(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C36H41NO8/c1-35(2,3)44-31(38)27(32(39)45-36(4,5)6)22-28-33(40)43-30(26-20-14-9-15-21-26)29(25-18-12-8-13-19-25)37(28)34(41)42-23-24-16-10-7-11-17-24/h7-21,27-30H,22-23H2,1-6H3/t28-,29-,30+/m0/s1
InChIKeyLRSICIWBMHBZQE-OIFRRMEBSA-N
XLogP6.72
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.72
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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-(4-iodobutyl)-2-oxo-5,6-diphenylmorpholine-4-carboxylate
CID 11365118
benzyl (3S,5S,6R)-3-(dimethoxymethyl)-2-oxo-5,6-diphenylmorpholine-4-carboxylate
CID 11202040
tert-butyl (3S,5S,6R)-3-but-3-enyl-2-oxo-5,6-diphenylmorpholine-4-carboxylate
CID 10454077
tert-butyl (3R,5R,6S)-3-[(1-methylcyclopropyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate
CID 90891236
benzyl (5S,6R)-3-[(1S)-1-(benzylamino)-3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate
CID 134884357
tert-butyl (3S,5S,6R)-3-[(2,4-dimethoxy-3-methyl-5-phenylmethoxyphenyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate
CID 11621486
benzyl (2S,3R)-6-[tert-butyl(dimethyl)silyl]oxy-2,3-diphenyl-2,3-dihydro-1,4-oxazine-4-carboxylate
CID 11954744
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
benzyl (2R,4S)-2-tert-butyl-4-(methylsulfanylmethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 146465305
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 (2S,4S)-2-tert-butyl-4-methyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 57221945

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[[(3S,5S,6R)-2-oxo-5,6-diphenyl-4-phenylmethoxycarbonylmorpholin-3-yl]methyl]propanedioate?
The IUPAC name of ditert-butyl 2-[[(3S,5S,6R)-2-oxo-5,6-diphenyl-4-phenylmethoxycarbonylmorpholin-3-yl]methyl]propanedioate (CID 10875824) is ditert-butyl 2-[[(3S,5S,6R)-2-oxo-5,6-diphenyl-4-phenylmethoxycarbonylmorpholin-3-yl]methyl]propanedioate.
What is the SMILES notation for ditert-butyl 2-[[(3S,5S,6R)-2-oxo-5,6-diphenyl-4-phenylmethoxycarbonylmorpholin-3-yl]methyl]propanedioate?
The canonical SMILES for ditert-butyl 2-[[(3S,5S,6R)-2-oxo-5,6-diphenyl-4-phenylmethoxycarbonylmorpholin-3-yl]methyl]propanedioate is CC(C)(C)OC(=O)C(C[C@H]1C(=O)O[C@H](c2ccccc2)[C@H](c2ccccc2)N1C(=O)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-[[(3S,5S,6R)-2-oxo-5,6-diphenyl-4-phenylmethoxycarbonylmorpholin-3-yl]methyl]propanedioate?
The InChIKey is LRSICIWBMHBZQE-OIFRRMEBSA-N. The full InChI is InChI=1S/C36H41NO8/c1-35(2,3)44-31(38)27(32(39)45-36(4,5)6)22-28-33(40)43-30(26-20-14-9-15-21-26)29(25-18-12-8-13-19-25)37(28)34(41)42-23-24-16-10-7-11-17-24/h7-21,27-30H,22-23H2,1-6H3/t28-,29-,30+/m0/s1.
What are the key properties of ditert-butyl 2-[[(3S,5S,6R)-2-oxo-5,6-diphenyl-4-phenylmethoxycarbonylmorpholin-3-yl]methyl]propanedioate?
ditert-butyl 2-[[(3S,5S,6R)-2-oxo-5,6-diphenyl-4-phenylmethoxycarbonylmorpholin-3-yl]methyl]propanedioate has a molecular weight of 615.72 g/mol, XLogP of 6.72, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[[(3S,5S,6R)-2-oxo-5,6-diphenyl-4-phenylmethoxycarbonylmorpholin-3-yl]methyl]propanedioate is sourced from PubChem (CID 10875824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).