benzyl (2R,4S)-2-tert-butyl-4-(methylsulfanylmethyl)-5-oxo-1,3-oxazolidine-3-carboxylate

C17H23NO4S — CID 146465305

IUPACbenzyl (2R,4S)-2-tert-butyl-4-(methylsulfanylmethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
SMILESCSC[C@@H]1C(=O)O[C@H](C(C)(C)C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C17H23NO4S/c1-17(2,3)15-18(13(11-23-4)14(19)22-15)16(20)21-10-12-8-6-5-7-9-12/h5-9,13,15H,10-11H2,1-4H3/t13-,15-/m1/s1
InChIKeyXYCGTRFOLXSNTH-UKRRQHHQSA-N
MW337.44 g/mol
LogP3.29
Rot. Bonds4

About benzyl (2R,4S)-2-tert-butyl-4-(methylsulfanylmethyl)-5-oxo-1,3-oxazolidine-3-carboxylate

benzyl (2R,4S)-2-tert-butyl-4-(methylsulfanylmethyl)-5-oxo-1,3-oxazolidine-3-carboxylate (PubChem CID 146465305) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is benzyl (2R,4S)-2-tert-butyl-4-(methylsulfanylmethyl)-5-oxo-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,4S)-2-tert-butyl-4-(methylsulfanylmethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
PubChem CID146465305
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Namebenzyl (2R,4S)-2-tert-butyl-4-(methylsulfanylmethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
SMILESCSC[C@@H]1C(=O)O[C@H](C(C)(C)C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C17H23NO4S/c1-17(2,3)15-18(13(11-23-4)14(19)22-15)16(20)21-10-12-8-6-5-7-9-12/h5-9,13,15H,10-11H2,1-4H3/t13-,15-/m1/s1
InChIKeyXYCGTRFOLXSNTH-UKRRQHHQSA-N
XLogP3.29
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2S,4S)-2-tert-butyl-4-methyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 57221945
benzyl (2S,4S)-2-tert-butyl-4-(oxan-4-ylmethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 155933508
benzyl (2S,4S)-4-[(2S)-butan-2-yl]-2-tert-butyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 172639718
benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 154721106
benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-(2-phosphanyloxyethyl)-1,3-oxazolidine-3-carboxylate
CID 167329234
benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-[(1-phenylcyclohexyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 167329222
methyl 2-tert-butyl-4-(2-methylsulfanylethyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 143451118
benzyl 2,4-dimethyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 10198836
3-(2-methyl-5-oxo-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl)propanoic acid
CID 23252650
ditert-butyl 2-[[(3S,5S,6R)-2-oxo-5,6-diphenyl-4-phenylmethoxycarbonylmorpholin-3-yl]methyl]propanedioate
CID 10875824
benzyl 4-ethenyl-2-methyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 22400746
benzyl 2-tert-butyl-4-(hydroxymethyl)-4-methyl-1,3-oxazolidine-3-carboxylate
CID 11573109

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,4S)-2-tert-butyl-4-(methylsulfanylmethyl)-5-oxo-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (2R,4S)-2-tert-butyl-4-(methylsulfanylmethyl)-5-oxo-1,3-oxazolidine-3-carboxylate (CID 146465305) is benzyl (2R,4S)-2-tert-butyl-4-(methylsulfanylmethyl)-5-oxo-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (2R,4S)-2-tert-butyl-4-(methylsulfanylmethyl)-5-oxo-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (2R,4S)-2-tert-butyl-4-(methylsulfanylmethyl)-5-oxo-1,3-oxazolidine-3-carboxylate is CSC[C@@H]1C(=O)O[C@H](C(C)(C)C)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,4S)-2-tert-butyl-4-(methylsulfanylmethyl)-5-oxo-1,3-oxazolidine-3-carboxylate?
The InChIKey is XYCGTRFOLXSNTH-UKRRQHHQSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-17(2,3)15-18(13(11-23-4)14(19)22-15)16(20)21-10-12-8-6-5-7-9-12/h5-9,13,15H,10-11H2,1-4H3/t13-,15-/m1/s1.
What are the key properties of benzyl (2R,4S)-2-tert-butyl-4-(methylsulfanylmethyl)-5-oxo-1,3-oxazolidine-3-carboxylate?
benzyl (2R,4S)-2-tert-butyl-4-(methylsulfanylmethyl)-5-oxo-1,3-oxazolidine-3-carboxylate has a molecular weight of 337.44 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,4S)-2-tert-butyl-4-(methylsulfanylmethyl)-5-oxo-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 146465305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).