methyl (3S,4R,5E)-5-(2-methoxy-2-oxoethylidene)-3-[(S)-methoxy(phenyl)methyl]-2-methyl-1,2-oxazolidine-4-carboxylate

C17H21NO6 — CID 134998633

IUPACmethyl (3S,4R,5E)-5-(2-methoxy-2-oxoethylidene)-3-[(S)-methoxy(phenyl)methyl]-2-methyl-1,2-oxazolidine-4-carboxylate
SMILESCOC(=O)/C=C1/ON(C)[C@H]([C@@H](OC)c2ccccc2)[C@H]1C(=O)OC
InChIInChI=1S/C17H21NO6/c1-18-15(16(22-3)11-8-6-5-7-9-11)14(17(20)23-4)12(24-18)10-13(19)21-2/h5-10,14-16H,1-4H3/b12-10+/t14-,15-,16-/m0/s1
InChIKeyCAUOTNOKBUFDDB-IQDGFBTQSA-N
MW335.36 g/mol
LogP1.47
Rot. Bonds5

About methyl (3S,4R,5E)-5-(2-methoxy-2-oxoethylidene)-3-[(S)-methoxy(phenyl)methyl]-2-methyl-1,2-oxazolidine-4-carboxylate

methyl (3S,4R,5E)-5-(2-methoxy-2-oxoethylidene)-3-[(S)-methoxy(phenyl)methyl]-2-methyl-1,2-oxazolidine-4-carboxylate (PubChem CID 134998633) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is methyl (3S,4R,5E)-5-(2-methoxy-2-oxoethylidene)-3-[(S)-methoxy(phenyl)methyl]-2-methyl-1,2-oxazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R,5E)-5-(2-methoxy-2-oxoethylidene)-3-[(S)-methoxy(phenyl)methyl]-2-methyl-1,2-oxazolidine-4-carboxylate
PubChem CID134998633
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Namemethyl (3S,4R,5E)-5-(2-methoxy-2-oxoethylidene)-3-[(S)-methoxy(phenyl)methyl]-2-methyl-1,2-oxazolidine-4-carboxylate
SMILESCOC(=O)/C=C1/ON(C)[C@H]([C@@H](OC)c2ccccc2)[C@H]1C(=O)OC
InChIInChI=1S/C17H21NO6/c1-18-15(16(22-3)11-8-6-5-7-9-11)14(17(20)23-4)12(24-18)10-13(19)21-2/h5-10,14-16H,1-4H3/b12-10+/t14-,15-,16-/m0/s1
InChIKeyCAUOTNOKBUFDDB-IQDGFBTQSA-N
XLogP1.47
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Dimethyl 4-ethyl-7-phenyl-1,4-oxazepane-5,6-dicarboxylate
CID 5350186
methyl (4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidine-4-carboxylate
CID 134567498
methyl (4R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidine-4-carboxylate
CID 145228926
methyl (3R,4R,5Z)-5-(2-methoxy-2-oxoethylidene)-2-methyl-3-phenyl-1,2-oxazolidine-4-carboxylate
CID 13838505
dimethyl (5S,6R,7R)-4-ethyl-7-phenyl-1,4-oxazepane-5,6-dicarboxylate
CID 15532193
ethyl 2-[(4S,5S)-2-oxo-5-phenyl-3-prop-2-enyl-1,3-oxazolidin-4-yl]acetate
CID 102443648
3-Phenyl-5,5-di(methoxycarbonyl)-N-methylisoxazolidine
CID 613303
Trimethyl 2-methyl-5-phenyl-3,3,4-isoxazolidinetricarboxylate
CID 91740550
[3-[(5S)-1,5-dimethylpyrrolidin-2-yl]-4-methoxy-4-oxobutan-2-yl] benzoate
CID 118033555
[(3S)-1-methoxy-2-(1-methylpyrrolidin-2-yl)-1-oxopentan-3-yl] benzoate
CID 145840630
benzyl (2R,3R)-3-methoxy-2-methyl-3-[(2S)-1-oxidopyrrolidin-1-ium-2-yl]propanoate
CID 170255533
benzyl (2R,3R)-3-[(2S)-1-hydroxypyrrolidin-2-yl]-3-methoxy-2-methylpropanoate
CID 170255663

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R,5E)-5-(2-methoxy-2-oxoethylidene)-3-[(S)-methoxy(phenyl)methyl]-2-methyl-1,2-oxazolidine-4-carboxylate?
The IUPAC name of methyl (3S,4R,5E)-5-(2-methoxy-2-oxoethylidene)-3-[(S)-methoxy(phenyl)methyl]-2-methyl-1,2-oxazolidine-4-carboxylate (CID 134998633) is methyl (3S,4R,5E)-5-(2-methoxy-2-oxoethylidene)-3-[(S)-methoxy(phenyl)methyl]-2-methyl-1,2-oxazolidine-4-carboxylate.
What is the SMILES notation for methyl (3S,4R,5E)-5-(2-methoxy-2-oxoethylidene)-3-[(S)-methoxy(phenyl)methyl]-2-methyl-1,2-oxazolidine-4-carboxylate?
The canonical SMILES for methyl (3S,4R,5E)-5-(2-methoxy-2-oxoethylidene)-3-[(S)-methoxy(phenyl)methyl]-2-methyl-1,2-oxazolidine-4-carboxylate is COC(=O)/C=C1/ON(C)[C@H]([C@@H](OC)c2ccccc2)[C@H]1C(=O)OC.
What is the InChIKey of methyl (3S,4R,5E)-5-(2-methoxy-2-oxoethylidene)-3-[(S)-methoxy(phenyl)methyl]-2-methyl-1,2-oxazolidine-4-carboxylate?
The InChIKey is CAUOTNOKBUFDDB-IQDGFBTQSA-N. The full InChI is InChI=1S/C17H21NO6/c1-18-15(16(22-3)11-8-6-5-7-9-11)14(17(20)23-4)12(24-18)10-13(19)21-2/h5-10,14-16H,1-4H3/b12-10+/t14-,15-,16-/m0/s1.
What are the key properties of methyl (3S,4R,5E)-5-(2-methoxy-2-oxoethylidene)-3-[(S)-methoxy(phenyl)methyl]-2-methyl-1,2-oxazolidine-4-carboxylate?
methyl (3S,4R,5E)-5-(2-methoxy-2-oxoethylidene)-3-[(S)-methoxy(phenyl)methyl]-2-methyl-1,2-oxazolidine-4-carboxylate has a molecular weight of 335.36 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R,5E)-5-(2-methoxy-2-oxoethylidene)-3-[(S)-methoxy(phenyl)methyl]-2-methyl-1,2-oxazolidine-4-carboxylate is sourced from PubChem (CID 134998633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).