tert-butyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoate

C10H19NO4S — CID 116662651

IUPACtert-butyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoate
SMILESCC(C)(C)OC(=O)CCN1CCCS1(=O)=O
InChIInChI=1S/C10H19NO4S/c1-10(2,3)15-9(12)5-7-11-6-4-8-16(11,13)14/h4-8H2,1-3H3
InChIKeyVKUFAXRDXBKBLA-UHFFFAOYSA-N
MW249.33 g/mol
LogP0.75
Rot. Bonds3

About tert-butyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoate

tert-butyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoate (PubChem CID 116662651) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is tert-butyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoate
PubChem CID116662651
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Nametert-butyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoate
SMILESCC(C)(C)OC(=O)CCN1CCCS1(=O)=O
InChIInChI=1S/C10H19NO4S/c1-10(2,3)15-9(12)5-7-11-6-4-8-16(11,13)14/h4-8H2,1-3H3
InChIKeyVKUFAXRDXBKBLA-UHFFFAOYSA-N
XLogP0.75
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-3-(1,1-dioxothiazinan-2-yl)propanamide
CID 110687876
6-(1,1-dioxo-1,2-thiazolidin-2-yl)hexan-2-one
CID 62025074
tert-butyl N-[3-[[N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887529
5-(1,1-dioxo-1,2-thiazolidin-2-yl)pentan-1-ol
CID 62228047
4-[2-(1,1-dioxothiazinan-2-yl)ethyl]-5,5-dimethylhexanoic acid
CID 116814458
(2R)-2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]propanoic acid
CID 119244358
4-(1,1-dioxothiazetidin-2-yl)butan-2-one
CID 130965067
3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-2-methylpropanoic acid
CID 119237341
tert-butyl 3-(1,4-thiazepan-4-yl)propanoate
CID 116662810
1-(2,3-dimethylpiperazin-1-yl)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)propan-1-one;hydrochloride
CID 120571118
2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoylamino]-4-methylpentanoic acid
CID 119188476
tert-butyl 3-(4,4-dimethylazepan-1-yl)propanoate
CID 113241454

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoate?
The IUPAC name of tert-butyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoate (CID 116662651) is tert-butyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoate.
What is the SMILES notation for tert-butyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoate?
The canonical SMILES for tert-butyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoate is CC(C)(C)OC(=O)CCN1CCCS1(=O)=O.
What is the InChIKey of tert-butyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoate?
The InChIKey is VKUFAXRDXBKBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-10(2,3)15-9(12)5-7-11-6-4-8-16(11,13)14/h4-8H2,1-3H3.
What are the key properties of tert-butyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoate?
tert-butyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoate has a molecular weight of 249.33 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanoate is sourced from PubChem (CID 116662651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).