tert-butyl (3S,4S)-3-methylsulfanyl-4-(2-oxo-1,3-oxazolidin-3-yl)pyrrolidine-1-carboxylate

C13H22N2O4S — CID 10590482

IUPACtert-butyl (3S,4S)-3-methylsulfanyl-4-(2-oxo-1,3-oxazolidin-3-yl)pyrrolidine-1-carboxylate
SMILESCS[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1N1CCOC1=O
InChIInChI=1S/C13H22N2O4S/c1-13(2,3)19-11(16)14-7-9(10(8-14)20-4)15-5-6-18-12(15)17/h9-10H,5-8H2,1-4H3/t9-,10-/m0/s1
InChIKeyZOJSLNARMBYFNS-UWVGGRQHSA-N
MW302.40 g/mol
LogP1.79
Rot. Bonds2

About tert-butyl (3S,4S)-3-methylsulfanyl-4-(2-oxo-1,3-oxazolidin-3-yl)pyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-methylsulfanyl-4-(2-oxo-1,3-oxazolidin-3-yl)pyrrolidine-1-carboxylate (PubChem CID 10590482) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-methylsulfanyl-4-(2-oxo-1,3-oxazolidin-3-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-methylsulfanyl-4-(2-oxo-1,3-oxazolidin-3-yl)pyrrolidine-1-carboxylate
PubChem CID10590482
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Nametert-butyl (3S,4S)-3-methylsulfanyl-4-(2-oxo-1,3-oxazolidin-3-yl)pyrrolidine-1-carboxylate
SMILESCS[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1N1CCOC1=O
InChIInChI=1S/C13H22N2O4S/c1-13(2,3)19-11(16)14-7-9(10(8-14)20-4)15-5-6-18-12(15)17/h9-10H,5-8H2,1-4H3/t9-,10-/m0/s1
InChIKeyZOJSLNARMBYFNS-UWVGGRQHSA-N
XLogP1.79
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3S,4S)-3-methylsulfanyl-4-(2-oxo-1,3-oxazolidin-3-yl)pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-methyl-3-methylsulfanylpiperidine-1-carboxylate
CID 151965583
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfanylpyrrolidine-3-carboxylic acid
CID 166872084
(2-methylpropan-2-yl)oxycarbonyl 4-(2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carboxylate
CID 175392726
tert-butyl (3aR,6aR)-3-methyl-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate
CID 102263587
tert-butyl (3aS,6aS)-3-methyl-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate
CID 50900026
tert-butyl 3-oxo-1-phenyl-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylate
CID 23121838
tert-butyl (5R)-2,4-dioxo-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 87310184
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl 3-(3-oxocyclobutyl)oxyazetidine-1-carboxylate
CID 162516738
tert-butyl (1S,2S,8R)-5-oxo-4-oxa-6,11-diazatricyclo[6.2.1.02,6]undecane-11-carboxylate
CID 164943366
tert-butyl 3-(8-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)azetidine-1-carboxylate;ethane
CID 142381656

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-methylsulfanyl-4-(2-oxo-1,3-oxazolidin-3-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-methylsulfanyl-4-(2-oxo-1,3-oxazolidin-3-yl)pyrrolidine-1-carboxylate (CID 10590482) is tert-butyl (3S,4S)-3-methylsulfanyl-4-(2-oxo-1,3-oxazolidin-3-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-methylsulfanyl-4-(2-oxo-1,3-oxazolidin-3-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-methylsulfanyl-4-(2-oxo-1,3-oxazolidin-3-yl)pyrrolidine-1-carboxylate is CS[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1N1CCOC1=O.
What is the InChIKey of tert-butyl (3S,4S)-3-methylsulfanyl-4-(2-oxo-1,3-oxazolidin-3-yl)pyrrolidine-1-carboxylate?
The InChIKey is ZOJSLNARMBYFNS-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-13(2,3)19-11(16)14-7-9(10(8-14)20-4)15-5-6-18-12(15)17/h9-10H,5-8H2,1-4H3/t9-,10-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-methylsulfanyl-4-(2-oxo-1,3-oxazolidin-3-yl)pyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-methylsulfanyl-4-(2-oxo-1,3-oxazolidin-3-yl)pyrrolidine-1-carboxylate has a molecular weight of 302.40 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-methylsulfanyl-4-(2-oxo-1,3-oxazolidin-3-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 10590482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).