2-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonyloxyethyl)amino]ethyl methanesulfonate

C11H23NO8S2 — CID 21056894

IUPAC2-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonyloxyethyl)amino]ethyl methanesulfonate
SMILESCC(C)(C)OC(=O)N(CCOS(C)(=O)=O)CCOS(C)(=O)=O
InChIInChI=1S/C11H23NO8S2/c1-11(2,3)20-10(13)12(6-8-18-21(4,14)15)7-9-19-22(5,16)17/h6-9H2,1-5H3
InChIKeyFJTVVBCCDFGBPJ-UHFFFAOYSA-N
MW361.44 g/mol
LogP0.18
Rot. Bonds8

About 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonyloxyethyl)amino]ethyl methanesulfonate

2-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonyloxyethyl)amino]ethyl methanesulfonate (PubChem CID 21056894) has the molecular formula C11H23NO8S2 and a molecular weight of 361.44 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonyloxyethyl)amino]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonyloxyethyl)amino]ethyl methanesulfonate
PubChem CID21056894
Molecular FormulaC11H23NO8S2
Molecular Weight361.44 g/mol
Exact Mass361.09
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonyloxyethyl)amino]ethyl methanesulfonate
SMILESCC(C)(C)OC(=O)N(CCOS(C)(=O)=O)CCOS(C)(=O)=O
InChIInChI=1S/C11H23NO8S2/c1-11(2,3)20-10(13)12(6-8-18-21(4,14)15)7-9-19-22(5,16)17/h6-9H2,1-5H3
InChIKeyFJTVVBCCDFGBPJ-UHFFFAOYSA-N
XLogP0.18
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonyloxyethyl)amino]ethyl methanesulfonate?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonyloxyethyl)amino]ethyl methanesulfonate (CID 21056894) is 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonyloxyethyl)amino]ethyl methanesulfonate.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonyloxyethyl)amino]ethyl methanesulfonate?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonyloxyethyl)amino]ethyl methanesulfonate is CC(C)(C)OC(=O)N(CCOS(C)(=O)=O)CCOS(C)(=O)=O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonyloxyethyl)amino]ethyl methanesulfonate?
The InChIKey is FJTVVBCCDFGBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO8S2/c1-11(2,3)20-10(13)12(6-8-18-21(4,14)15)7-9-19-22(5,16)17/h6-9H2,1-5H3.
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonyloxyethyl)amino]ethyl methanesulfonate?
2-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonyloxyethyl)amino]ethyl methanesulfonate has a molecular weight of 361.44 g/mol, XLogP of 0.18, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylsulfonyloxyethyl)amino]ethyl methanesulfonate is sourced from PubChem (CID 21056894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).