tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate

C21H28N2O4S — CID 138967395

IUPACtert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CCCN2C(=O)c3ccccc3C2=O)CSC1(C)C
InChIInChI=1S/C21H28N2O4S/c1-20(2,3)27-19(26)23-14(13-28-21(23,4)5)9-8-12-22-17(24)15-10-6-7-11-16(15)18(22)25/h6-7,10-11,14H,8-9,12-13H2,1-5H3
InChIKeyKTWRKGHSZITZNT-UHFFFAOYSA-N
MW404.53 g/mol
LogP4.15
Rot. Bonds4

About tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate

tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate (PubChem CID 138967395) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate
PubChem CID138967395
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Nametert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(CCCN2C(=O)c3ccccc3C2=O)CSC1(C)C
InChIInChI=1S/C21H28N2O4S/c1-20(2,3)27-19(26)23-14(13-28-21(23,4)5)9-8-12-22-17(24)15-10-6-7-11-16(15)18(22)25/h6-7,10-11,14H,8-9,12-13H2,1-5H3
InChIKeyKTWRKGHSZITZNT-UHFFFAOYSA-N
XLogP4.15
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[7-(1,3-dioxoisoindol-2-yl)heptoxy]piperidine-1-carboxylate
CID 171081497
tert-butyl 4-[[4-[3-(1,3-dioxoisoindol-2-yl)propyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 171070828
tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperazine-1-carboxylate
CID 29326060
tert-butyl 6-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 155752054
tert-butyl 2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidine-1-carboxylate
CID 142948980
tert-butyl 4-[2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethoxy]ethoxy]piperidine-1-carboxylate
CID 139579331
tert-butyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]propanoate
CID 139517006
tert-butyl 4-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxypiperidine-1-carboxylate
CID 70075562
tert-butyl N-[[1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyrrolidin-2-yl]methyl]carbamate
CID 162419836
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[8-(5,6-dimethoxy-4,7-dioxo-2,3-dihydro-1H-inden-2-yl)octyl]isoindole-1,3-dione
CID 15552356
2-[3-(3,3-dimethyloxiran-2-yl)propyl]isoindole-1,3-dione
CID 122459306

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate (CID 138967395) is tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(CCCN2C(=O)c3ccccc3C2=O)CSC1(C)C.
What is the InChIKey of tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate?
The InChIKey is KTWRKGHSZITZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-20(2,3)27-19(26)23-14(13-28-21(23,4)5)9-8-12-22-17(24)15-10-6-7-11-16(15)18(22)25/h6-7,10-11,14H,8-9,12-13H2,1-5H3.
What are the key properties of tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate?
tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate has a molecular weight of 404.53 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 138967395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).