tert-butyl 2-[3-(ethylamino)propylsulfonyl]acetate

C11H23NO4S — CID 116687637

IUPACtert-butyl 2-[3-(ethylamino)propylsulfonyl]acetate
SMILESCCNCCCS(=O)(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C11H23NO4S/c1-5-12-7-6-8-17(14,15)9-10(13)16-11(2,3)4/h12H,5-9H2,1-4H3
InChIKeyRQWJVYKLGHOBDZ-UHFFFAOYSA-N
MW265.37 g/mol
LogP0.74
Rot. Bonds7

About tert-butyl 2-[3-(ethylamino)propylsulfonyl]acetate

tert-butyl 2-[3-(ethylamino)propylsulfonyl]acetate (PubChem CID 116687637) has the molecular formula C11H23NO4S and a molecular weight of 265.37 g/mol. Its IUPAC name is tert-butyl 2-[3-(ethylamino)propylsulfonyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-(ethylamino)propylsulfonyl]acetate
PubChem CID116687637
Molecular FormulaC11H23NO4S
Molecular Weight265.37 g/mol
Exact Mass265.13
IUPAC Nametert-butyl 2-[3-(ethylamino)propylsulfonyl]acetate
SMILESCCNCCCS(=O)(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C11H23NO4S/c1-5-12-7-6-8-17(14,15)9-10(13)16-11(2,3)4/h12H,5-9H2,1-4H3
InChIKeyRQWJVYKLGHOBDZ-UHFFFAOYSA-N
XLogP0.74
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.37
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-[4-(methylamino)pentylsulfonyl]acetate
CID 116687650
tert-butyl 2-(3-azidopropylsulfonyl)acetate
CID 116687433
2-[3-(ethylamino)propylsulfonyl]ethanol
CID 19797796
tert-butyl 2-[3-(2,5-dioxopyrrol-1-yl)propylsulfonyl]acetate
CID 134451515
tert-butyl 2-(3,3-dimethyl-2-oxobutyl)sulfonylacetate
CID 116688131
3-tert-butylsulfonyl-N-ethylpropan-1-amine
CID 64645773
tert-butyl 4-(propylamino)butanoate
CID 22329227
tert-butyl 2-[3,3-dimethyl-2-(methylamino)butyl]sulfonylacetate
CID 116687671
tert-butyl 2-(octylamino)acetate
CID 78913453
tert-butyl N-(ethylaminomethyl)carbamate
CID 141447583

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(ethylamino)propylsulfonyl]acetate?
The IUPAC name of tert-butyl 2-[3-(ethylamino)propylsulfonyl]acetate (CID 116687637) is tert-butyl 2-[3-(ethylamino)propylsulfonyl]acetate.
What is the SMILES notation for tert-butyl 2-[3-(ethylamino)propylsulfonyl]acetate?
The canonical SMILES for tert-butyl 2-[3-(ethylamino)propylsulfonyl]acetate is CCNCCCS(=O)(=O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[3-(ethylamino)propylsulfonyl]acetate?
The InChIKey is RQWJVYKLGHOBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO4S/c1-5-12-7-6-8-17(14,15)9-10(13)16-11(2,3)4/h12H,5-9H2,1-4H3.
What are the key properties of tert-butyl 2-[3-(ethylamino)propylsulfonyl]acetate?
tert-butyl 2-[3-(ethylamino)propylsulfonyl]acetate has a molecular weight of 265.37 g/mol, XLogP of 0.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(ethylamino)propylsulfonyl]acetate is sourced from PubChem (CID 116687637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).