benzyl (2S,4R)-4-methyl-5-oxo-2-phenyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate

C21H21NO4 — CID 23626667

IUPACbenzyl (2S,4R)-4-methyl-5-oxo-2-phenyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
SMILESC=CC[C@]1(C)C(=O)O[C@@H](c2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C21H21NO4/c1-3-14-21(2)19(23)26-18(17-12-8-5-9-13-17)22(21)20(24)25-15-16-10-6-4-7-11-16/h3-13,18H,1,14-15H2,2H3/t18-,21+/m0/s1
InChIKeyNSRWBOVKKMAQPX-GHTZIAJQSA-N
MW351.40 g/mol
LogP4.22
Rot. Bonds5

About benzyl (2S,4R)-4-methyl-5-oxo-2-phenyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate

benzyl (2S,4R)-4-methyl-5-oxo-2-phenyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate (PubChem CID 23626667) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is benzyl (2S,4R)-4-methyl-5-oxo-2-phenyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4R)-4-methyl-5-oxo-2-phenyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
PubChem CID23626667
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Namebenzyl (2S,4R)-4-methyl-5-oxo-2-phenyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
SMILESC=CC[C@]1(C)C(=O)O[C@@H](c2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C21H21NO4/c1-3-14-21(2)19(23)26-18(17-12-8-5-9-13-17)22(21)20(24)25-15-16-10-6-4-7-11-16/h3-13,18H,1,14-15H2,2H3/t18-,21+/m0/s1
InChIKeyNSRWBOVKKMAQPX-GHTZIAJQSA-N
XLogP4.22
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl (2S,4R)-4-methyl-5-oxo-2-phenyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

benzyl (2S,4R)-4-benzyl-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
CID 140762763
benzyl (2S,4S)-4-(iodomethyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
CID 156678944
benzyl (2S,4R)-4-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
CID 15719211
ethyl (2S,4S)-5-oxo-2,4-diphenyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 11530420
5-oxo-2,4-diphenyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylic acid
CID 69419771
(2R)-4-(iodomethyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylic acid
CID 175451639
benzyl 4-ethenyl-2-methyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 22400746
benzyl (3aS,6aR)-5-oxo-6a-prop-2-enyl-3,3a,4,6-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
CID 70248030
benzyl (4S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate
CID 89091024
benzyl 4-(1-hydroxyethyl)-5-oxo-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 139725978
benzyl (4R)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11414364
1-O-benzyl 2-O-methyl 5,5-dimethyl-3-oxopyrrolidine-1,2-dicarboxylate
CID 90082219

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-4-methyl-5-oxo-2-phenyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (2S,4R)-4-methyl-5-oxo-2-phenyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate (CID 23626667) is benzyl (2S,4R)-4-methyl-5-oxo-2-phenyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (2S,4R)-4-methyl-5-oxo-2-phenyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (2S,4R)-4-methyl-5-oxo-2-phenyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate is C=CC[C@]1(C)C(=O)O[C@@H](c2ccccc2)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,4R)-4-methyl-5-oxo-2-phenyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is NSRWBOVKKMAQPX-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H21NO4/c1-3-14-21(2)19(23)26-18(17-12-8-5-9-13-17)22(21)20(24)25-15-16-10-6-4-7-11-16/h3-13,18H,1,14-15H2,2H3/t18-,21+/m0/s1.
What are the key properties of benzyl (2S,4R)-4-methyl-5-oxo-2-phenyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate?
benzyl (2S,4R)-4-methyl-5-oxo-2-phenyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 351.40 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4R)-4-methyl-5-oxo-2-phenyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 23626667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).