2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl methanesulfonate

C11H23NO5S — CID 58713299

IUPAC2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl methanesulfonate
SMILESCCCN(CCOS(C)(=O)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C11H23NO5S/c1-6-7-12(8-9-16-18(5,14)15)10(13)17-11(2,3)4/h6-9H2,1-5H3
InChIKeyXTAPJVNQKXXXPS-UHFFFAOYSA-N
MW281.37 g/mol
LogP1.61
Rot. Bonds6

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

2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl methanesulfonate (PubChem CID 58713299) has the molecular formula C11H23NO5S and a molecular weight of 281.37 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl methanesulfonate
PubChem CID58713299
Molecular FormulaC11H23NO5S
Molecular Weight281.37 g/mol
Exact Mass281.13
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl methanesulfonate
SMILESCCCN(CCOS(C)(=O)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C11H23NO5S/c1-6-7-12(8-9-16-18(5,14)15)10(13)17-11(2,3)4/h6-9H2,1-5H3
InChIKeyXTAPJVNQKXXXPS-UHFFFAOYSA-N
XLogP1.61
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.37
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-propylamino]ethyl methanesulfonate?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl methanesulfonate (CID 58713299) is 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl methanesulfonate.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl methanesulfonate?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl methanesulfonate is CCCN(CCOS(C)(=O)=O)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl methanesulfonate?
The InChIKey is XTAPJVNQKXXXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO5S/c1-6-7-12(8-9-16-18(5,14)15)10(13)17-11(2,3)4/h6-9H2,1-5H3.
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl methanesulfonate?
2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl methanesulfonate has a molecular weight of 281.37 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl methanesulfonate is sourced from PubChem (CID 58713299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).