tert-butyl 2-[3,3-dimethyl-2-(methylamino)butyl]sulfonylacetate

C13H27NO4S — CID 116687671

IUPACtert-butyl 2-[3,3-dimethyl-2-(methylamino)butyl]sulfonylacetate
SMILESCNC(CS(=O)(=O)CC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H27NO4S/c1-12(2,3)10(14-7)8-19(16,17)9-11(15)18-13(4,5)6/h10,14H,8-9H2,1-7H3
InChIKeyFFRFAGOEQDLCPP-UHFFFAOYSA-N
MW293.43 g/mol
LogP1.38
Rot. Bonds5

About tert-butyl 2-[3,3-dimethyl-2-(methylamino)butyl]sulfonylacetate

tert-butyl 2-[3,3-dimethyl-2-(methylamino)butyl]sulfonylacetate (PubChem CID 116687671) has the molecular formula C13H27NO4S and a molecular weight of 293.43 g/mol. Its IUPAC name is tert-butyl 2-[3,3-dimethyl-2-(methylamino)butyl]sulfonylacetate.

Molecular Properties

Compound Nametert-butyl 2-[3,3-dimethyl-2-(methylamino)butyl]sulfonylacetate
PubChem CID116687671
Molecular FormulaC13H27NO4S
Molecular Weight293.43 g/mol
Exact Mass293.17
IUPAC Nametert-butyl 2-[3,3-dimethyl-2-(methylamino)butyl]sulfonylacetate
SMILESCNC(CS(=O)(=O)CC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H27NO4S/c1-12(2,3)10(14-7)8-19(16,17)9-11(15)18-13(4,5)6/h10,14H,8-9H2,1-7H3
InChIKeyFFRFAGOEQDLCPP-UHFFFAOYSA-N
XLogP1.38
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[2-(aminomethyl)-3,3,3-trifluoropropyl]sulfonylacetate
CID 103372601
tert-butyl 2-[4-(methylamino)pentylsulfonyl]acetate
CID 116687650
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate
CID 116686610
tert-butyl 2-(3,3-dimethyl-2-oxobutyl)sulfonylacetate
CID 116688131
methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate
CID 116686629
tert-butyl 2-(3-amino-2-ethoxypropyl)sulfonylacetate
CID 116688168
N,3,3-trimethyl-1-(2-methylsulfonylethylsulfonyl)butan-2-amine
CID 64645611
tert-butyl N-[3,3-dimethyl-2-(methylamino)butyl]carbamate
CID 116861265
tert-butyl 2-[3-(ethylamino)propylsulfonyl]acetate
CID 116687637
tert-butyl 4,4-bis(methylamino)butanoate
CID 89422372
tert-butyl 2-ethenylsulfonylacetate
CID 119031248
tert-butyl (3R)-3-methoxy-4-(methylamino)pentanoate
CID 59021635

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3,3-dimethyl-2-(methylamino)butyl]sulfonylacetate?
The IUPAC name of tert-butyl 2-[3,3-dimethyl-2-(methylamino)butyl]sulfonylacetate (CID 116687671) is tert-butyl 2-[3,3-dimethyl-2-(methylamino)butyl]sulfonylacetate.
What is the SMILES notation for tert-butyl 2-[3,3-dimethyl-2-(methylamino)butyl]sulfonylacetate?
The canonical SMILES for tert-butyl 2-[3,3-dimethyl-2-(methylamino)butyl]sulfonylacetate is CNC(CS(=O)(=O)CC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of tert-butyl 2-[3,3-dimethyl-2-(methylamino)butyl]sulfonylacetate?
The InChIKey is FFRFAGOEQDLCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO4S/c1-12(2,3)10(14-7)8-19(16,17)9-11(15)18-13(4,5)6/h10,14H,8-9H2,1-7H3.
What are the key properties of tert-butyl 2-[3,3-dimethyl-2-(methylamino)butyl]sulfonylacetate?
tert-butyl 2-[3,3-dimethyl-2-(methylamino)butyl]sulfonylacetate has a molecular weight of 293.43 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3,3-dimethyl-2-(methylamino)butyl]sulfonylacetate is sourced from PubChem (CID 116687671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).