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

C25H23NO4 — CID 10993081

IUPACbenzyl (3S,5S,6R)-3-methyl-2-oxo-5,6-diphenylmorpholine-4-carboxylate
SMILESC[C@H]1C(=O)O[C@H](c2ccccc2)[C@H](c2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C25H23NO4/c1-18-24(27)30-23(21-15-9-4-10-16-21)22(20-13-7-3-8-14-20)26(18)25(28)29-17-19-11-5-2-6-12-19/h2-16,18,22-23H,17H2,1H3/t18-,22-,23+/m0/s1
InChIKeyAWFIAGITJZYIRP-OFAXGOBFSA-N
MW401.46 g/mol
LogP5.05
Rot. Bonds4

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

benzyl (3S,5S,6R)-3-methyl-2-oxo-5,6-diphenylmorpholine-4-carboxylate (PubChem CID 10993081) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is benzyl (3S,5S,6R)-3-methyl-2-oxo-5,6-diphenylmorpholine-4-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,5S,6R)-3-methyl-2-oxo-5,6-diphenylmorpholine-4-carboxylate
PubChem CID10993081
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Namebenzyl (3S,5S,6R)-3-methyl-2-oxo-5,6-diphenylmorpholine-4-carboxylate
SMILESC[C@H]1C(=O)O[C@H](c2ccccc2)[C@H](c2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C25H23NO4/c1-18-24(27)30-23(21-15-9-4-10-16-21)22(20-13-7-3-8-14-20)26(18)25(28)29-17-19-11-5-2-6-12-19/h2-16,18,22-23H,17H2,1H3/t18-,22-,23+/m0/s1
InChIKeyAWFIAGITJZYIRP-OFAXGOBFSA-N
XLogP5.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.46
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (3S,5S,6R)-3-methyl-2-oxo-5,6-diphenylmorpholine-4-carboxylate?
The IUPAC name of benzyl (3S,5S,6R)-3-methyl-2-oxo-5,6-diphenylmorpholine-4-carboxylate (CID 10993081) is benzyl (3S,5S,6R)-3-methyl-2-oxo-5,6-diphenylmorpholine-4-carboxylate.
What is the SMILES notation for benzyl (3S,5S,6R)-3-methyl-2-oxo-5,6-diphenylmorpholine-4-carboxylate?
The canonical SMILES for benzyl (3S,5S,6R)-3-methyl-2-oxo-5,6-diphenylmorpholine-4-carboxylate is C[C@H]1C(=O)O[C@H](c2ccccc2)[C@H](c2ccccc2)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3S,5S,6R)-3-methyl-2-oxo-5,6-diphenylmorpholine-4-carboxylate?
The InChIKey is AWFIAGITJZYIRP-OFAXGOBFSA-N. The full InChI is InChI=1S/C25H23NO4/c1-18-24(27)30-23(21-15-9-4-10-16-21)22(20-13-7-3-8-14-20)26(18)25(28)29-17-19-11-5-2-6-12-19/h2-16,18,22-23H,17H2,1H3/t18-,22-,23+/m0/s1.
What are the key properties of benzyl (3S,5S,6R)-3-methyl-2-oxo-5,6-diphenylmorpholine-4-carboxylate?
benzyl (3S,5S,6R)-3-methyl-2-oxo-5,6-diphenylmorpholine-4-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,5S,6R)-3-methyl-2-oxo-5,6-diphenylmorpholine-4-carboxylate is sourced from PubChem (CID 10993081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).