tert-butyl (4S)-4-(ethylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C13H25NO3S — CID 23650636

IUPACtert-butyl (4S)-4-(ethylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCSC[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO3S/c1-7-18-9-10-8-16-13(5,6)14(10)11(15)17-12(2,3)4/h10H,7-9H2,1-6H3/t10-/m0/s1
InChIKeyJYJROYSJAQLSHI-JTQLQIEISA-N
MW275.41 g/mol
LogP3.11
Rot. Bonds3

About tert-butyl (4S)-4-(ethylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-(ethylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 23650636) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is tert-butyl (4S)-4-(ethylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-(ethylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID23650636
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC Nametert-butyl (4S)-4-(ethylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCSC[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO3S/c1-7-18-9-10-8-16-13(5,6)14(10)11(15)17-12(2,3)4/h10H,7-9H2,1-6H3/t10-/m0/s1
InChIKeyJYJROYSJAQLSHI-JTQLQIEISA-N
XLogP3.11
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (4S)-2,2-dimethyl-4-(methylsulfanylmethyl)-1,3-oxazolidine-3-carboxylate
CID 58893797
tert-butyl (4S)-4-but-3-enyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10923119
tert-butyl (4R)-2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 101170002
tert-butyl 4-[(2S)-2-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 118469598
tert-butyl (4S)-4-[(2S)-2-hydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 59173161
tert-butyl (4S)-4-(2-hydroxypent-4-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 59344945
tert-butyl 4-(2-hydroxypent-4-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 66894405
3-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]propanoic acid
CID 10635974
tert-butyl (4S)-2,2-dimethyl-4-[[methyl(propyl)amino]methyl]-1,3-oxazolidine-3-carboxylate
CID 153438321
tert-butyl (4R)-2,2-dimethyl-4-[[methyl(propyl)amino]methyl]-1,3-oxazolidine-3-carboxylate
CID 153438309
4-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3,3-dimethylbutanoic acid
CID 68653916
tert-butyl (4S)-4-[(Z)-4-fluoro-4-hydroxybut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 58606454

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-(ethylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-(ethylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 23650636) is tert-butyl (4S)-4-(ethylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-(ethylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-(ethylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCSC[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-(ethylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is JYJROYSJAQLSHI-JTQLQIEISA-N. The full InChI is InChI=1S/C13H25NO3S/c1-7-18-9-10-8-16-13(5,6)14(10)11(15)17-12(2,3)4/h10H,7-9H2,1-6H3/t10-/m0/s1.
What are the key properties of tert-butyl (4S)-4-(ethylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-(ethylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 275.41 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-(ethylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 23650636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).