tert-butyl 2-(3-amino-1,1-dioxothian-3-yl)acetate

C11H21NO4S — CID 115049141

IUPACtert-butyl 2-(3-amino-1,1-dioxothian-3-yl)acetate
SMILESCC(C)(C)OC(=O)CC1(N)CCCS(=O)(=O)C1
InChIInChI=1S/C11H21NO4S/c1-10(2,3)16-9(13)7-11(12)5-4-6-17(14,15)8-11/h4-8,12H2,1-3H3
InChIKeyYSDICZOXMAGYKQ-UHFFFAOYSA-N
MW263.36 g/mol
LogP0.62
Rot. Bonds2

About tert-butyl 2-(3-amino-1,1-dioxothian-3-yl)acetate

tert-butyl 2-(3-amino-1,1-dioxothian-3-yl)acetate (PubChem CID 115049141) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is tert-butyl 2-(3-amino-1,1-dioxothian-3-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3-amino-1,1-dioxothian-3-yl)acetate
PubChem CID115049141
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Nametert-butyl 2-(3-amino-1,1-dioxothian-3-yl)acetate
SMILESCC(C)(C)OC(=O)CC1(N)CCCS(=O)(=O)C1
InChIInChI=1S/C11H21NO4S/c1-10(2,3)16-9(13)7-11(12)5-4-6-17(14,15)8-11/h4-8,12H2,1-3H3
InChIKeyYSDICZOXMAGYKQ-UHFFFAOYSA-N
XLogP0.62
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-methylpropan-2-yl)oxymethyl]-1,1-dioxothiolan-3-amine
CID 130564508
tert-butyl 2-[1-(aminomethyl)cyclobutyl]acetate
CID 81161398
methyl 2-(4-amino-1,1-dioxothian-4-yl)acetate
CID 75356327
chloromethyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate
CID 158639517
tert-butyl (3R)-3-amino-3-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 97111496
tert-butyl 2-[1-[cyano(hydroxy)methyl]cyclopentyl]acetate
CID 167708398
tert-butyl 2-(3-hydroxy-1-methylpiperidin-3-yl)acetate
CID 115037342
chloromethyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropane-1-carboxylate
CID 158776488
ethyl 2-[3-(4-methylpiperazin-1-yl)-1,1-dioxothian-3-yl]acetate
CID 65420784
2-(1-aminocyclopentyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 64685407
tert-butyl 2-(2-hydroxyoxolan-2-yl)acetate
CID 11298617
3-(2,2-difluoropropyl)-1,1-dioxothiolan-3-amine
CID 115028281

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-amino-1,1-dioxothian-3-yl)acetate?
The IUPAC name of tert-butyl 2-(3-amino-1,1-dioxothian-3-yl)acetate (CID 115049141) is tert-butyl 2-(3-amino-1,1-dioxothian-3-yl)acetate.
What is the SMILES notation for tert-butyl 2-(3-amino-1,1-dioxothian-3-yl)acetate?
The canonical SMILES for tert-butyl 2-(3-amino-1,1-dioxothian-3-yl)acetate is CC(C)(C)OC(=O)CC1(N)CCCS(=O)(=O)C1.
What is the InChIKey of tert-butyl 2-(3-amino-1,1-dioxothian-3-yl)acetate?
The InChIKey is YSDICZOXMAGYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-10(2,3)16-9(13)7-11(12)5-4-6-17(14,15)8-11/h4-8,12H2,1-3H3.
What are the key properties of tert-butyl 2-(3-amino-1,1-dioxothian-3-yl)acetate?
tert-butyl 2-(3-amino-1,1-dioxothian-3-yl)acetate has a molecular weight of 263.36 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-amino-1,1-dioxothian-3-yl)acetate is sourced from PubChem (CID 115049141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).