methyl 2-[(3S,4R,5R)-5-(3-methylphenyl)-2,3-diphenyl-1,2-oxazolidin-4-yl]-2-oxoacetate

C25H23NO4 — CID 132504109

IUPACmethyl 2-[(3S,4R,5R)-5-(3-methylphenyl)-2,3-diphenyl-1,2-oxazolidin-4-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)[C@@H]1[C@@H](c2ccccc2)N(c2ccccc2)O[C@H]1c1cccc(C)c1
InChIInChI=1S/C25H23NO4/c1-17-10-9-13-19(16-17)24-21(23(27)25(28)29-2)22(18-11-5-3-6-12-18)26(30-24)20-14-7-4-8-15-20/h3-16,21-22,24H,1-2H3/t21-,22+,24-/m0/s1
InChIKeyHBMMWPVRKHSZRF-ZDXQCDESSA-N
MW401.46 g/mol
LogP4.59
Rot. Bonds5

About methyl 2-[(3S,4R,5R)-5-(3-methylphenyl)-2,3-diphenyl-1,2-oxazolidin-4-yl]-2-oxoacetate

methyl 2-[(3S,4R,5R)-5-(3-methylphenyl)-2,3-diphenyl-1,2-oxazolidin-4-yl]-2-oxoacetate (PubChem CID 132504109) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is methyl 2-[(3S,4R,5R)-5-(3-methylphenyl)-2,3-diphenyl-1,2-oxazolidin-4-yl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[(3S,4R,5R)-5-(3-methylphenyl)-2,3-diphenyl-1,2-oxazolidin-4-yl]-2-oxoacetate
PubChem CID132504109
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Namemethyl 2-[(3S,4R,5R)-5-(3-methylphenyl)-2,3-diphenyl-1,2-oxazolidin-4-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)[C@@H]1[C@@H](c2ccccc2)N(c2ccccc2)O[C@H]1c1cccc(C)c1
InChIInChI=1S/C25H23NO4/c1-17-10-9-13-19(16-17)24-21(23(27)25(28)29-2)22(18-11-5-3-6-12-18)26(30-24)20-14-7-4-8-15-20/h3-16,21-22,24H,1-2H3/t21-,22+,24-/m0/s1
InChIKeyHBMMWPVRKHSZRF-ZDXQCDESSA-N
XLogP4.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(3S,4R,5R)-5-(3-methylphenyl)-2,3-diphenyl-1,2-oxazolidin-4-yl]-2-oxoacetate with MolForge

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Related Compounds

methyl 2-[(3S,4R,5R)-3,5-bis(4-bromophenyl)-2-phenyl-1,2-oxazolidin-4-yl]-2-oxoacetate
CID 132504112
ethyl 5-methyl-2,3-diphenyl-1,2-oxazolidine-4-carboxylate
CID 23270968
(3S,3aR,6aR)-3-(3-methylphenyl)-2-phenyl-3,3a,6,6a-tetrahydrooxathiolo[3,4-d][1,2]oxazole 4,4-dioxide
CID 12987305
(3R,4R,5S)-5-methyl-2,3-diphenyl-1,2-oxazolidine-4-carboxamide
CID 10517014
(3S,3aR,6aR)-3-(4-methoxyphenyl)-5-(3-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6973211
(3R,3aS,6aS)-3-(4-methoxyphenyl)-5-(3-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11887682
(3S,3aR,6aR)-5-(3-methylphenyl)-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124774824
(3S,3aR,6aS)-5-(3-methylphenyl)-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51409192
5-(3-methylphenyl)-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3436422
3-(4-hydroxyphenyl)-5-(3-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3727727
(3S,3aR,6aR)-5-(3-methylphenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98348982
2-(4-chlorophenyl)-5-(3-methylphenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 23882855

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,4R,5R)-5-(3-methylphenyl)-2,3-diphenyl-1,2-oxazolidin-4-yl]-2-oxoacetate?
The IUPAC name of methyl 2-[(3S,4R,5R)-5-(3-methylphenyl)-2,3-diphenyl-1,2-oxazolidin-4-yl]-2-oxoacetate (CID 132504109) is methyl 2-[(3S,4R,5R)-5-(3-methylphenyl)-2,3-diphenyl-1,2-oxazolidin-4-yl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[(3S,4R,5R)-5-(3-methylphenyl)-2,3-diphenyl-1,2-oxazolidin-4-yl]-2-oxoacetate?
The canonical SMILES for methyl 2-[(3S,4R,5R)-5-(3-methylphenyl)-2,3-diphenyl-1,2-oxazolidin-4-yl]-2-oxoacetate is COC(=O)C(=O)[C@@H]1[C@@H](c2ccccc2)N(c2ccccc2)O[C@H]1c1cccc(C)c1.
What is the InChIKey of methyl 2-[(3S,4R,5R)-5-(3-methylphenyl)-2,3-diphenyl-1,2-oxazolidin-4-yl]-2-oxoacetate?
The InChIKey is HBMMWPVRKHSZRF-ZDXQCDESSA-N. The full InChI is InChI=1S/C25H23NO4/c1-17-10-9-13-19(16-17)24-21(23(27)25(28)29-2)22(18-11-5-3-6-12-18)26(30-24)20-14-7-4-8-15-20/h3-16,21-22,24H,1-2H3/t21-,22+,24-/m0/s1.
What are the key properties of methyl 2-[(3S,4R,5R)-5-(3-methylphenyl)-2,3-diphenyl-1,2-oxazolidin-4-yl]-2-oxoacetate?
methyl 2-[(3S,4R,5R)-5-(3-methylphenyl)-2,3-diphenyl-1,2-oxazolidin-4-yl]-2-oxoacetate has a molecular weight of 401.46 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,4R,5R)-5-(3-methylphenyl)-2,3-diphenyl-1,2-oxazolidin-4-yl]-2-oxoacetate is sourced from PubChem (CID 132504109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).