methyl 3-[2-(ethylamino)-3,3-dimethylbutyl]sulfonylpropanoate

C12H25NO4S — CID 64674370

IUPACmethyl 3-[2-(ethylamino)-3,3-dimethylbutyl]sulfonylpropanoate
SMILESCCNC(CS(=O)(=O)CCC(=O)OC)C(C)(C)C
InChIInChI=1S/C12H25NO4S/c1-6-13-10(12(2,3)4)9-18(15,16)8-7-11(14)17-5/h10,13H,6-9H2,1-5H3
InChIKeySHKXVLCFGXBMGA-UHFFFAOYSA-N
MW279.40 g/mol
LogP0.99
Rot. Bonds7

About methyl 3-[2-(ethylamino)-3,3-dimethylbutyl]sulfonylpropanoate

methyl 3-[2-(ethylamino)-3,3-dimethylbutyl]sulfonylpropanoate (PubChem CID 64674370) has the molecular formula C12H25NO4S and a molecular weight of 279.40 g/mol. Its IUPAC name is methyl 3-[2-(ethylamino)-3,3-dimethylbutyl]sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(ethylamino)-3,3-dimethylbutyl]sulfonylpropanoate
PubChem CID64674370
Molecular FormulaC12H25NO4S
Molecular Weight279.40 g/mol
Exact Mass279.15
IUPAC Namemethyl 3-[2-(ethylamino)-3,3-dimethylbutyl]sulfonylpropanoate
SMILESCCNC(CS(=O)(=O)CCC(=O)OC)C(C)(C)C
InChIInChI=1S/C12H25NO4S/c1-6-13-10(12(2,3)4)9-18(15,16)8-7-11(14)17-5/h10,13H,6-9H2,1-5H3
InChIKeySHKXVLCFGXBMGA-UHFFFAOYSA-N
XLogP0.99
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(ethylamino)-3,3-dimethylbutyl]sulfonylpropanoate?
The IUPAC name of methyl 3-[2-(ethylamino)-3,3-dimethylbutyl]sulfonylpropanoate (CID 64674370) is methyl 3-[2-(ethylamino)-3,3-dimethylbutyl]sulfonylpropanoate.
What is the SMILES notation for methyl 3-[2-(ethylamino)-3,3-dimethylbutyl]sulfonylpropanoate?
The canonical SMILES for methyl 3-[2-(ethylamino)-3,3-dimethylbutyl]sulfonylpropanoate is CCNC(CS(=O)(=O)CCC(=O)OC)C(C)(C)C.
What is the InChIKey of methyl 3-[2-(ethylamino)-3,3-dimethylbutyl]sulfonylpropanoate?
The InChIKey is SHKXVLCFGXBMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO4S/c1-6-13-10(12(2,3)4)9-18(15,16)8-7-11(14)17-5/h10,13H,6-9H2,1-5H3.
What are the key properties of methyl 3-[2-(ethylamino)-3,3-dimethylbutyl]sulfonylpropanoate?
methyl 3-[2-(ethylamino)-3,3-dimethylbutyl]sulfonylpropanoate has a molecular weight of 279.40 g/mol, XLogP of 0.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(ethylamino)-3,3-dimethylbutyl]sulfonylpropanoate is sourced from PubChem (CID 64674370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).