tert-butyl 2,2-dioxo-4-phenyloxathiazolidine-3-carboxylate

C13H17NO5S — CID 72766380

IUPACtert-butyl 2,2-dioxo-4-phenyloxathiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(c2ccccc2)COS1(=O)=O
InChIInChI=1S/C13H17NO5S/c1-13(2,3)19-12(15)14-11(9-18-20(14,16)17)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3
InChIKeyMRPGVSFPIVVEKD-UHFFFAOYSA-N
MW299.35 g/mol
LogP2.24
Rot. Bonds1

About tert-butyl 2,2-dioxo-4-phenyloxathiazolidine-3-carboxylate

tert-butyl 2,2-dioxo-4-phenyloxathiazolidine-3-carboxylate (PubChem CID 72766380) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is tert-butyl 2,2-dioxo-4-phenyloxathiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2-dioxo-4-phenyloxathiazolidine-3-carboxylate
PubChem CID72766380
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Nametert-butyl 2,2-dioxo-4-phenyloxathiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(c2ccccc2)COS1(=O)=O
InChIInChI=1S/C13H17NO5S/c1-13(2,3)19-12(15)14-11(9-18-20(14,16)17)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3
InChIKeyMRPGVSFPIVVEKD-UHFFFAOYSA-N
XLogP2.24
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-4-phenyl-1,3-oxazolidin-2-one
CID 730425
2-Oxazolidinone, 4-phenyl-, (4S)-
CID 730424
(S)-(+)-5,5-Dimethyl-4-phenyl-2-oxazolidinone
CID 2733820
(R)-(-)-5,5-Dimethyl-4-phenyl-2-oxazolidinone
CID 6950851
(4R)-3-[4-[benzyl(methyl)amino]butyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134136675
3-[4-[Benzyl(methyl)amino]butyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134150074
(4S)-3-[4-[benzyl(methyl)amino]butyl]-4-phenyl-1,3-oxazolidin-2-one
CID 134157470
4-Phenyloxazolidin-2-one
CID 349728
N-[(1R)-2-[(Methylsulfonyl)oxy]-1-phenylethyl]carbamic acid 1,1-dimethylethyl ester
CID 11723227
tert-butyl (4S)-2,2-dioxo-4-phenyl-1,2lambda6,3-oxathiazolidine-3-carboxylate
CID 11243499
(R)-tert-Butyl 4-phenyl-1,2,3-oxathiazolidine-3-carboxylate 2,2-dioxide
CID 71739311
(4S,5S)-5-(azidomethyl)-3-methylsulfanyl-4-phenyl-1,3-oxazolidin-2-one
CID 11948706

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dioxo-4-phenyloxathiazolidine-3-carboxylate?
The IUPAC name of tert-butyl 2,2-dioxo-4-phenyloxathiazolidine-3-carboxylate (CID 72766380) is tert-butyl 2,2-dioxo-4-phenyloxathiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 2,2-dioxo-4-phenyloxathiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 2,2-dioxo-4-phenyloxathiazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(c2ccccc2)COS1(=O)=O.
What is the InChIKey of tert-butyl 2,2-dioxo-4-phenyloxathiazolidine-3-carboxylate?
The InChIKey is MRPGVSFPIVVEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-13(2,3)19-12(15)14-11(9-18-20(14,16)17)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3.
What are the key properties of tert-butyl 2,2-dioxo-4-phenyloxathiazolidine-3-carboxylate?
tert-butyl 2,2-dioxo-4-phenyloxathiazolidine-3-carboxylate has a molecular weight of 299.35 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dioxo-4-phenyloxathiazolidine-3-carboxylate is sourced from PubChem (CID 72766380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).