tert-butyl (2R)-2-[(S)-acetyloxy(phenyl)methyl]-1,3-thiazolidine-3-carboxylate

C17H23NO4S — CID 11313724

IUPACtert-butyl (2R)-2-[(S)-acetyloxy(phenyl)methyl]-1,3-thiazolidine-3-carboxylate
SMILESCC(=O)O[C@@H](c1ccccc1)[C@H]1SCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO4S/c1-12(19)21-14(13-8-6-5-7-9-13)15-18(10-11-23-15)16(20)22-17(2,3)4/h5-9,14-15H,10-11H2,1-4H3/t14-,15+/m0/s1
InChIKeyJAUPHRMTEJSLOC-LSDHHAIUSA-N
MW337.44 g/mol
LogP3.60
Rot. Bonds3

About tert-butyl (2R)-2-[(S)-acetyloxy(phenyl)methyl]-1,3-thiazolidine-3-carboxylate

tert-butyl (2R)-2-[(S)-acetyloxy(phenyl)methyl]-1,3-thiazolidine-3-carboxylate (PubChem CID 11313724) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(S)-acetyloxy(phenyl)methyl]-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(S)-acetyloxy(phenyl)methyl]-1,3-thiazolidine-3-carboxylate
PubChem CID11313724
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Nametert-butyl (2R)-2-[(S)-acetyloxy(phenyl)methyl]-1,3-thiazolidine-3-carboxylate
SMILESCC(=O)O[C@@H](c1ccccc1)[C@H]1SCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO4S/c1-12(19)21-14(13-8-6-5-7-9-13)15-18(10-11-23-15)16(20)22-17(2,3)4/h5-9,14-15H,10-11H2,1-4H3/t14-,15+/m0/s1
InChIKeyJAUPHRMTEJSLOC-LSDHHAIUSA-N
XLogP3.60
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4R,5S)-3-[3-(1,3-dithian-2-ylidene)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 10089183
3-Propyl-5-phenyloxazolidin-2-one
CID 11367734
3-Ethyl-5-phenyloxazolidin-2-one
CID 23043253
3-Hexyl-5-phenyl-1,3-oxazolidin-2-one
CID 45113361
ethyl (2Z)-2-[3-(2-hydroxy-2-phenylethyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 5951995
(4S)-3-[(1S,2S)-2-(methoxymethoxy)-1-methylsulfanyl-2-phenylethyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11202681
(4S)-3-[(1S,2S)-2-hydroxy-3-methyl-1-methylsulfanylbutyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11418525
(4S)-3-[(1S,2R)-2-hydroxy-3-methyl-1-methylsulfanylbutyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11452694
7-Phenyl-2,3,7,7a-tetrahydro-[1,3]thiazolo[3,2-c][1,3]oxazol-5-one
CID 12191116
3-Butyl-5-phenyl-1,3-oxazolidin-2-one
CID 13515999
(4S)-3-[(1S,2S)-2-hydroxy-3-methyl-1-methylsulfanylbut-3-enyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15893985
benzyl (2R,4R)-4-(2-methylsulfanylethyl)-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
CID 10992327

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(S)-acetyloxy(phenyl)methyl]-1,3-thiazolidine-3-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(S)-acetyloxy(phenyl)methyl]-1,3-thiazolidine-3-carboxylate (CID 11313724) is tert-butyl (2R)-2-[(S)-acetyloxy(phenyl)methyl]-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(S)-acetyloxy(phenyl)methyl]-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(S)-acetyloxy(phenyl)methyl]-1,3-thiazolidine-3-carboxylate is CC(=O)O[C@@H](c1ccccc1)[C@H]1SCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[(S)-acetyloxy(phenyl)methyl]-1,3-thiazolidine-3-carboxylate?
The InChIKey is JAUPHRMTEJSLOC-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-12(19)21-14(13-8-6-5-7-9-13)15-18(10-11-23-15)16(20)22-17(2,3)4/h5-9,14-15H,10-11H2,1-4H3/t14-,15+/m0/s1.
What are the key properties of tert-butyl (2R)-2-[(S)-acetyloxy(phenyl)methyl]-1,3-thiazolidine-3-carboxylate?
tert-butyl (2R)-2-[(S)-acetyloxy(phenyl)methyl]-1,3-thiazolidine-3-carboxylate has a molecular weight of 337.44 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(S)-acetyloxy(phenyl)methyl]-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 11313724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).