tert-butyl 2-[4-(methylamino)pentylsulfonyl]acetate

C12H25NO4S — CID 116687650

IUPACtert-butyl 2-[4-(methylamino)pentylsulfonyl]acetate
SMILESCNC(C)CCCS(=O)(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C12H25NO4S/c1-10(13-5)7-6-8-18(15,16)9-11(14)17-12(2,3)4/h10,13H,6-9H2,1-5H3
InChIKeyVKJHXFDYTUXQOB-UHFFFAOYSA-N
MW279.40 g/mol
LogP1.13
Rot. Bonds7

About tert-butyl 2-[4-(methylamino)pentylsulfonyl]acetate

tert-butyl 2-[4-(methylamino)pentylsulfonyl]acetate (PubChem CID 116687650) has the molecular formula C12H25NO4S and a molecular weight of 279.40 g/mol. Its IUPAC name is tert-butyl 2-[4-(methylamino)pentylsulfonyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-(methylamino)pentylsulfonyl]acetate
PubChem CID116687650
Molecular FormulaC12H25NO4S
Molecular Weight279.40 g/mol
Exact Mass279.15
IUPAC Nametert-butyl 2-[4-(methylamino)pentylsulfonyl]acetate
SMILESCNC(C)CCCS(=O)(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C12H25NO4S/c1-10(13-5)7-6-8-18(15,16)9-11(14)17-12(2,3)4/h10,13H,6-9H2,1-5H3
InChIKeyVKJHXFDYTUXQOB-UHFFFAOYSA-N
XLogP1.13
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 ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[3-(ethylamino)propylsulfonyl]acetate
CID 116687637
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate
CID 116686610
methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate
CID 116686629
tert-butyl 2-[3,3-dimethyl-2-(methylamino)butyl]sulfonylacetate
CID 116687671
tert-butyl 2-(3-azidopropylsulfonyl)acetate
CID 116687433
methyl 2-(4-aminopentylsulfonyl)acetate
CID 64675170
tert-butyl 2-[3-(2,5-dioxopyrrol-1-yl)propylsulfonyl]acetate
CID 134451515
tert-butyl 2-(3,3-dimethyl-2-oxobutyl)sulfonylacetate
CID 116688131
tert-butyl 2-[3-(2-fluorophenyl)-3-hydroxypropyl]sulfonylacetate
CID 157321425
tert-butyl 4,4-bis(methylamino)butanoate
CID 89422372
tert-butyl 2-(heptan-2-ylamino)acetate
CID 60680829
tert-butyl 2-[4-(propylamino)pentan-2-ylsulfonyl]acetate
CID 116687609

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(methylamino)pentylsulfonyl]acetate?
The IUPAC name of tert-butyl 2-[4-(methylamino)pentylsulfonyl]acetate (CID 116687650) is tert-butyl 2-[4-(methylamino)pentylsulfonyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-(methylamino)pentylsulfonyl]acetate?
The canonical SMILES for tert-butyl 2-[4-(methylamino)pentylsulfonyl]acetate is CNC(C)CCCS(=O)(=O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[4-(methylamino)pentylsulfonyl]acetate?
The InChIKey is VKJHXFDYTUXQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO4S/c1-10(13-5)7-6-8-18(15,16)9-11(14)17-12(2,3)4/h10,13H,6-9H2,1-5H3.
What are the key properties of tert-butyl 2-[4-(methylamino)pentylsulfonyl]acetate?
tert-butyl 2-[4-(methylamino)pentylsulfonyl]acetate has a molecular weight of 279.40 g/mol, XLogP of 1.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(methylamino)pentylsulfonyl]acetate is sourced from PubChem (CID 116687650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).