benzyl (3S,5S,6R)-3-(dimethoxymethyl)-2-oxo-5,6-diphenylmorpholine-4-carboxylate

C27H27NO6 — CID 11202040

IUPACbenzyl (3S,5S,6R)-3-(dimethoxymethyl)-2-oxo-5,6-diphenylmorpholine-4-carboxylate
SMILESCOC(OC)[C@H]1C(=O)O[C@H](c2ccccc2)[C@H](c2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C27H27NO6/c1-31-26(32-2)23-25(29)34-24(21-16-10-5-11-17-21)22(20-14-8-4-9-15-20)28(23)27(30)33-18-19-12-6-3-7-13-19/h3-17,22-24,26H,18H2,1-2H3/t22-,23+,24+/m0/s1
InChIKeyYBHHHAVFHGJONY-RBZQAINGSA-N
MW461.51 g/mol
LogP4.65
Rot. Bonds7

About benzyl (3S,5S,6R)-3-(dimethoxymethyl)-2-oxo-5,6-diphenylmorpholine-4-carboxylate

benzyl (3S,5S,6R)-3-(dimethoxymethyl)-2-oxo-5,6-diphenylmorpholine-4-carboxylate (PubChem CID 11202040) has the molecular formula C27H27NO6 and a molecular weight of 461.51 g/mol. Its IUPAC name is benzyl (3S,5S,6R)-3-(dimethoxymethyl)-2-oxo-5,6-diphenylmorpholine-4-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,5S,6R)-3-(dimethoxymethyl)-2-oxo-5,6-diphenylmorpholine-4-carboxylate
PubChem CID11202040
Molecular FormulaC27H27NO6
Molecular Weight461.51 g/mol
Exact Mass461.18
IUPAC Namebenzyl (3S,5S,6R)-3-(dimethoxymethyl)-2-oxo-5,6-diphenylmorpholine-4-carboxylate
SMILESCOC(OC)[C@H]1C(=O)O[C@H](c2ccccc2)[C@H](c2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C27H27NO6/c1-31-26(32-2)23-25(29)34-24(21-16-10-5-11-17-21)22(20-14-8-4-9-15-20)28(23)27(30)33-18-19-12-6-3-7-13-19/h3-17,22-24,26H,18H2,1-2H3/t22-,23+,24+/m0/s1
InChIKeyYBHHHAVFHGJONY-RBZQAINGSA-N
XLogP4.65
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl 2-[[(3S,5S,6R)-2-oxo-5,6-diphenyl-4-phenylmethoxycarbonylmorpholin-3-yl]methyl]propanedioate
CID 10875824
benzyl (5S,6R)-3-[(1S)-1-(benzylamino)-3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate
CID 134884357
benzyl (3S,5S,6R)-3-(4-iodobutyl)-2-oxo-5,6-diphenylmorpholine-4-carboxylate
CID 11365118
benzyl (3R,5R,6S)-3-[(R)-(6-methoxyquinolin-4-yl)-triethylsilyloxymethyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate
CID 11954746
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,4S)-4-[(2S)-butan-2-yl]-2-tert-butyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 172639718
benzyl (2S,3S,5S,6R)-2-(2-methoxy-2-oxoethyl)-3-(2-methylpropyl)-5,6-diphenylmorpholine-4-carboxylate
CID 10983932
benzyl 2,4-dimethyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 10198836
1-O-benzyl 3-O-methyl (2R,3R,4S,5S)-4-amino-2-methyl-5-phenylpyrrolidine-1,3-dicarboxylate
CID 15454895
1-O-benzyl 3-O-methyl (2R,3S,4S,5R)-4,5-bis(hydroxymethyl)-2-phenylpyrrolidine-1,3-dicarboxylate
CID 24807598
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 (2R,3S,4S,5S)-4-amino-3-(hydroxymethyl)-2-methyl-5-phenylpyrrolidine-1-carboxylate
CID 70304033

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,5S,6R)-3-(dimethoxymethyl)-2-oxo-5,6-diphenylmorpholine-4-carboxylate?
The IUPAC name of benzyl (3S,5S,6R)-3-(dimethoxymethyl)-2-oxo-5,6-diphenylmorpholine-4-carboxylate (CID 11202040) is benzyl (3S,5S,6R)-3-(dimethoxymethyl)-2-oxo-5,6-diphenylmorpholine-4-carboxylate.
What is the SMILES notation for benzyl (3S,5S,6R)-3-(dimethoxymethyl)-2-oxo-5,6-diphenylmorpholine-4-carboxylate?
The canonical SMILES for benzyl (3S,5S,6R)-3-(dimethoxymethyl)-2-oxo-5,6-diphenylmorpholine-4-carboxylate is COC(OC)[C@H]1C(=O)O[C@H](c2ccccc2)[C@H](c2ccccc2)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3S,5S,6R)-3-(dimethoxymethyl)-2-oxo-5,6-diphenylmorpholine-4-carboxylate?
The InChIKey is YBHHHAVFHGJONY-RBZQAINGSA-N. The full InChI is InChI=1S/C27H27NO6/c1-31-26(32-2)23-25(29)34-24(21-16-10-5-11-17-21)22(20-14-8-4-9-15-20)28(23)27(30)33-18-19-12-6-3-7-13-19/h3-17,22-24,26H,18H2,1-2H3/t22-,23+,24+/m0/s1.
What are the key properties of benzyl (3S,5S,6R)-3-(dimethoxymethyl)-2-oxo-5,6-diphenylmorpholine-4-carboxylate?
benzyl (3S,5S,6R)-3-(dimethoxymethyl)-2-oxo-5,6-diphenylmorpholine-4-carboxylate has a molecular weight of 461.51 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,5S,6R)-3-(dimethoxymethyl)-2-oxo-5,6-diphenylmorpholine-4-carboxylate is sourced from PubChem (CID 11202040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).