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

C13H23NO3S2 — CID 102100788

IUPACtert-butyl 4-(1,3-dithiolan-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C2SCCS2)COC1(C)C
InChIInChI=1S/C13H23NO3S2/c1-12(2,3)17-11(15)14-9(8-16-13(14,4)5)10-18-6-7-19-10/h9-10H,6-8H2,1-5H3
InChIKeyXJRZFLIIMQHSGR-UHFFFAOYSA-N
MW305.47 g/mol
LogP3.16
Rot. Bonds1

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

tert-butyl 4-(1,3-dithiolan-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 102100788) has the molecular formula C13H23NO3S2 and a molecular weight of 305.47 g/mol. Its IUPAC name is tert-butyl 4-(1,3-dithiolan-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1,3-dithiolan-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID102100788
Molecular FormulaC13H23NO3S2
Molecular Weight305.47 g/mol
Exact Mass305.11
IUPAC Nametert-butyl 4-(1,3-dithiolan-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C2SCCS2)COC1(C)C
InChIInChI=1S/C13H23NO3S2/c1-12(2,3)17-11(15)14-9(8-16-13(14,4)5)10-18-6-7-19-10/h9-10H,6-8H2,1-5H3
InChIKeyXJRZFLIIMQHSGR-UHFFFAOYSA-N
XLogP3.16
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-(1,3-dithiolan-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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 (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 (4S)-2,2-dimethyl-4-[(methylsulfanyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 58893797
(4R)-4-(butylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 118310757
tert-butyl (4R)-4-(heptylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 118319309
Tert-butyl 4-(butylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 123906190
tert-butyl (4R)-4-(butylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 129222656
tert-butyl (4R)-2,2-dimethyl-4-(methylsulfanylmethyl)-1,3-oxazolidine-3-carboxylate
CID 129226358
tert-butyl (4R)-4-(acetylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 140790101
tert-butyl (4S)-4-(heptylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 154986920

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1,3-dithiolan-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-(1,3-dithiolan-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 102100788) is tert-butyl 4-(1,3-dithiolan-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-(1,3-dithiolan-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-(1,3-dithiolan-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(C2SCCS2)COC1(C)C.
What is the InChIKey of tert-butyl 4-(1,3-dithiolan-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is XJRZFLIIMQHSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S2/c1-12(2,3)17-11(15)14-9(8-16-13(14,4)5)10-18-6-7-19-10/h9-10H,6-8H2,1-5H3.
What are the key properties of tert-butyl 4-(1,3-dithiolan-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl 4-(1,3-dithiolan-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 305.47 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1,3-dithiolan-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 102100788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).