tert-butyl (4R)-4-(acetylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C13H23NO4S — CID 140790101

IUPACtert-butyl (4R)-4-(acetylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(=O)SC[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4S/c1-9(15)19-8-10-7-17-13(5,6)14(10)11(16)18-12(2,3)4/h10H,7-8H2,1-6H3/t10-/m1/s1
InChIKeyAAULXBFCJJBWOW-SNVBAGLBSA-N
MW289.40 g/mol
LogP2.64
Rot. Bonds2

About tert-butyl (4R)-4-(acetylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R)-4-(acetylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 140790101) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is tert-butyl (4R)-4-(acetylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-(acetylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID140790101
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC Nametert-butyl (4R)-4-(acetylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(=O)SC[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4S/c1-9(15)19-8-10-7-17-13(5,6)14(10)11(16)18-12(2,3)4/h10H,7-8H2,1-6H3/t10-/m1/s1
InChIKeyAAULXBFCJJBWOW-SNVBAGLBSA-N
XLogP2.64
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 4-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidine-3-carboxylate
CID 20624366
(4R)-3-(Tert-butoxycarbonyl)-4-hydroxymethyl-2,2-dimethyl-1,3-thiazolidine
CID 60068811
3-O-tert-butyl 4-O-methyl (4R)-2,2-dimethyl-1,3-thiazolidine-3,4-dicarboxylate
CID 11065660
tert-butyl (4S)-4-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11290617
Tert-butyl 4-(1,3-dithian-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 72163766
Tert-butyl 4-(1,3-dithiolan-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 102100788
tert-butyl (4S)-2,2-dimethyl-4-(2-methylsulfanylethyl)-1,3-oxazolidine-3-carboxylate
CID 15817644
Methyl N-Boc-thiazolidine-2-carboxylate
CID 17750459
Tert-butyl 2,2-dimethyl-4-(sulfanylmethyl)-1,3-oxazolidine-3-carboxylate
CID 21601868
3-O-tert-butyl 2-O-methyl (2S)-1,3-thiazolidine-2,3-dicarboxylate
CID 51387237
3-O-tert-butyl 2-O-methyl (2R)-1,3-thiazolidine-2,3-dicarboxylate
CID 51675885
tert-Butyl (4S)-2,2-dimethyl-4-[(methylsulfanyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 58893797

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-(acetylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-(acetylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 140790101) is tert-butyl (4R)-4-(acetylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-(acetylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-(acetylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(=O)SC[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R)-4-(acetylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is AAULXBFCJJBWOW-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H23NO4S/c1-9(15)19-8-10-7-17-13(5,6)14(10)11(16)18-12(2,3)4/h10H,7-8H2,1-6H3/t10-/m1/s1.
What are the key properties of tert-butyl (4R)-4-(acetylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-4-(acetylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 289.40 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-(acetylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 140790101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).