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

C12H23NO3S — CID 91014293

IUPACtert-butyl 2,2-dimethyl-4-(2-sulfanylethyl)-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CCS)COC1(C)C
InChIInChI=1S/C12H23NO3S/c1-11(2,3)16-10(14)13-9(6-7-17)8-15-12(13,4)5/h9,17H,6-8H2,1-5H3
InChIKeyNRMIUOFGCCYBOT-UHFFFAOYSA-N
MW261.39 g/mol
LogP2.68
Rot. Bonds2

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

tert-butyl 2,2-dimethyl-4-(2-sulfanylethyl)-1,3-oxazolidine-3-carboxylate (PubChem CID 91014293) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is tert-butyl 2,2-dimethyl-4-(2-sulfanylethyl)-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2-dimethyl-4-(2-sulfanylethyl)-1,3-oxazolidine-3-carboxylate
PubChem CID91014293
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Nametert-butyl 2,2-dimethyl-4-(2-sulfanylethyl)-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CCS)COC1(C)C
InChIInChI=1S/C12H23NO3S/c1-11(2,3)16-10(14)13-9(6-7-17)8-15-12(13,4)5/h9,17H,6-8H2,1-5H3
InChIKeyNRMIUOFGCCYBOT-UHFFFAOYSA-N
XLogP2.68
TPSA38.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (4R)-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 15331208
Tert-butyl 2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 20647370
tert-butyl (4S)-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 135038783
tert-butyl (4S)-4-(1-fluoroethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 170604055
tert-butyl (4S)-4-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11290617
Oxazolidine, N-(t-butoxycarbonyl)-2,2,4,5-tetramethyl-
CID 594027
tert-butyl (4R)-4-ethyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11629989
tert-butyl (4S)-2,2-dimethyl-4-(2-methylsulfanylethyl)-1,3-oxazolidine-3-carboxylate
CID 15817644
Tert-butyl 2,2-dimethyl-4-(sulfanylmethyl)-1,3-oxazolidine-3-carboxylate
CID 21601868
Tert-butyl 4-ethyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 58566254
tert-Butyl (4S)-2,2-dimethyl-4-[(methylsulfanyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 58893797
Tert-butyl 2,2-dimethyl-4-propan-2-yl-1,3-oxazolidine-3-carboxylate
CID 59668323

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dimethyl-4-(2-sulfanylethyl)-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 2,2-dimethyl-4-(2-sulfanylethyl)-1,3-oxazolidine-3-carboxylate (CID 91014293) is tert-butyl 2,2-dimethyl-4-(2-sulfanylethyl)-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 2,2-dimethyl-4-(2-sulfanylethyl)-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 2,2-dimethyl-4-(2-sulfanylethyl)-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(CCS)COC1(C)C.
What is the InChIKey of tert-butyl 2,2-dimethyl-4-(2-sulfanylethyl)-1,3-oxazolidine-3-carboxylate?
The InChIKey is NRMIUOFGCCYBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-11(2,3)16-10(14)13-9(6-7-17)8-15-12(13,4)5/h9,17H,6-8H2,1-5H3.
What are the key properties of tert-butyl 2,2-dimethyl-4-(2-sulfanylethyl)-1,3-oxazolidine-3-carboxylate?
tert-butyl 2,2-dimethyl-4-(2-sulfanylethyl)-1,3-oxazolidine-3-carboxylate has a molecular weight of 261.39 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dimethyl-4-(2-sulfanylethyl)-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 91014293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).