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

C25H23NO4 — CID 140762763

IUPACbenzyl (2S,4R)-4-benzyl-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@@]1(Cc2ccccc2)C(=O)O[C@@H](c2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C25H23NO4/c1-25(17-19-11-5-2-6-12-19)23(27)30-22(21-15-9-4-10-16-21)26(25)24(28)29-18-20-13-7-3-8-14-20/h2-16,22H,17-18H2,1H3/t22-,25+/m0/s1
InChIKeyDQDLQAILSTWHFB-WIOPSUGQSA-N
MW401.46 g/mol
LogP4.88
Rot. Bonds5

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

benzyl (2S,4R)-4-benzyl-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate (PubChem CID 140762763) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is benzyl (2S,4R)-4-benzyl-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4R)-4-benzyl-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
PubChem CID140762763
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Namebenzyl (2S,4R)-4-benzyl-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@@]1(Cc2ccccc2)C(=O)O[C@@H](c2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C25H23NO4/c1-25(17-19-11-5-2-6-12-19)23(27)30-22(21-15-9-4-10-16-21)26(25)24(28)29-18-20-13-7-3-8-14-20/h2-16,22H,17-18H2,1H3/t22-,25+/m0/s1
InChIKeyDQDLQAILSTWHFB-WIOPSUGQSA-N
XLogP4.88
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S,4S)-4-(iodomethyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
CID 156678944
benzyl (2S,4R)-4-methyl-5-oxo-2-phenyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 23626667
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
(2R)-4-(iodomethyl)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylic acid
CID 175451639
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 (1S,4R)-3-oxo-1-phenyl-2-oxa-5-azaspiro[3.4]octane-5-carboxylate
CID 97305422
benzyl 2-tert-butyl-4-(hydroxymethyl)-4-methyl-1,3-oxazolidine-3-carboxylate
CID 11573109
ethyl (2S,4S)-5-oxo-2,4-diphenyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 11530420
benzyl 4-benzyl-5-hydroxy-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 142626217
benzyl (4R)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11414364
benzyl 4-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14633851
(2S)-2-[(3R)-3-benzyl-3-methyl-2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl]-4-methylpentanoic acid
CID 22814665

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-4-benzyl-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (2S,4R)-4-benzyl-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate (CID 140762763) is benzyl (2S,4R)-4-benzyl-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (2S,4R)-4-benzyl-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (2S,4R)-4-benzyl-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate is C[C@@]1(Cc2ccccc2)C(=O)O[C@@H](c2ccccc2)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,4R)-4-benzyl-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is DQDLQAILSTWHFB-WIOPSUGQSA-N. The full InChI is InChI=1S/C25H23NO4/c1-25(17-19-11-5-2-6-12-19)23(27)30-22(21-15-9-4-10-16-21)26(25)24(28)29-18-20-13-7-3-8-14-20/h2-16,22H,17-18H2,1H3/t22-,25+/m0/s1.
What are the key properties of benzyl (2S,4R)-4-benzyl-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate?
benzyl (2S,4R)-4-benzyl-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 4.88, 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-benzyl-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 140762763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).