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

C12H23NO3S — CID 58893797

IUPACtert-butyl (4S)-2,2-dimethyl-4-(methylsulfanylmethyl)-1,3-oxazolidine-3-carboxylate
SMILESCSC[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO3S/c1-11(2,3)16-10(14)13-9(8-17-6)7-15-12(13,4)5/h9H,7-8H2,1-6H3/t9-/m0/s1
InChIKeyKGRCMPKDJUXLPS-VIFPVBQESA-N
MW261.39 g/mol
LogP2.72
Rot. Bonds2

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

tert-butyl (4S)-2,2-dimethyl-4-(methylsulfanylmethyl)-1,3-oxazolidine-3-carboxylate (PubChem CID 58893797) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is tert-butyl (4S)-2,2-dimethyl-4-(methylsulfanylmethyl)-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-2,2-dimethyl-4-(methylsulfanylmethyl)-1,3-oxazolidine-3-carboxylate
PubChem CID58893797
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Nametert-butyl (4S)-2,2-dimethyl-4-(methylsulfanylmethyl)-1,3-oxazolidine-3-carboxylate
SMILESCSC[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO3S/c1-11(2,3)16-10(14)13-9(8-17-6)7-15-12(13,4)5/h9H,7-8H2,1-6H3/t9-/m0/s1
InChIKeyKGRCMPKDJUXLPS-VIFPVBQESA-N
XLogP2.72
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (4S)-4-(ethylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 23650636
tert-butyl 4-[(2S)-2-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 118469598
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
3-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]propanoic acid
CID 10635974
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-[(2S)-2-hydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 59173161
tert-butyl (4S)-4-[(Z)-4-fluoro-4-hydroxybut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 58606454
tert-butyl (4S)-4-[(2S)-3,3-difluoro-2-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 118422566
tert-butyl (4R)-4-[(E)-4-acetyloxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10686665
tert-butyl (4R)-2,2-dimethyl-4-[[methyl(propyl)amino]methyl]-1,3-oxazolidine-3-carboxylate
CID 153438309
tert-butyl 4-[(cyclobutylamino)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 101043369

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-(methylsulfanylmethyl)-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-(methylsulfanylmethyl)-1,3-oxazolidine-3-carboxylate (CID 58893797) is tert-butyl (4S)-2,2-dimethyl-4-(methylsulfanylmethyl)-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-2,2-dimethyl-4-(methylsulfanylmethyl)-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-2,2-dimethyl-4-(methylsulfanylmethyl)-1,3-oxazolidine-3-carboxylate is CSC[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-2,2-dimethyl-4-(methylsulfanylmethyl)-1,3-oxazolidine-3-carboxylate?
The InChIKey is KGRCMPKDJUXLPS-VIFPVBQESA-N. The full InChI is InChI=1S/C12H23NO3S/c1-11(2,3)16-10(14)13-9(8-17-6)7-15-12(13,4)5/h9H,7-8H2,1-6H3/t9-/m0/s1.
What are the key properties of tert-butyl (4S)-2,2-dimethyl-4-(methylsulfanylmethyl)-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-2,2-dimethyl-4-(methylsulfanylmethyl)-1,3-oxazolidine-3-carboxylate has a molecular weight of 261.39 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-2,2-dimethyl-4-(methylsulfanylmethyl)-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 58893797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).