tert-butyl 2-[benzyl(2-methylsulfonyloxyethyl)amino]acetate

C16H25NO5S — CID 15817340

IUPACtert-butyl 2-[benzyl(2-methylsulfonyloxyethyl)amino]acetate
SMILESCC(C)(C)OC(=O)CN(CCOS(C)(=O)=O)Cc1ccccc1
InChIInChI=1S/C16H25NO5S/c1-16(2,3)22-15(18)13-17(10-11-21-23(4,19)20)12-14-8-6-5-7-9-14/h5-9H,10-13H2,1-4H3
InChIKeyVBWGKPZQUULWBC-UHFFFAOYSA-N
MW343.44 g/mol
LogP1.81
Rot. Bonds8

About tert-butyl 2-[benzyl(2-methylsulfonyloxyethyl)amino]acetate

tert-butyl 2-[benzyl(2-methylsulfonyloxyethyl)amino]acetate (PubChem CID 15817340) has the molecular formula C16H25NO5S and a molecular weight of 343.44 g/mol. Its IUPAC name is tert-butyl 2-[benzyl(2-methylsulfonyloxyethyl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[benzyl(2-methylsulfonyloxyethyl)amino]acetate
PubChem CID15817340
Molecular FormulaC16H25NO5S
Molecular Weight343.44 g/mol
Exact Mass343.15
IUPAC Nametert-butyl 2-[benzyl(2-methylsulfonyloxyethyl)amino]acetate
SMILESCC(C)(C)OC(=O)CN(CCOS(C)(=O)=O)Cc1ccccc1
InChIInChI=1S/C16H25NO5S/c1-16(2,3)22-15(18)13-17(10-11-21-23(4,19)20)12-14-8-6-5-7-9-14/h5-9H,10-13H2,1-4H3
InChIKeyVBWGKPZQUULWBC-UHFFFAOYSA-N
XLogP1.81
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 tert-butyl 2-[benzyl(2-methylsulfonyloxyethyl)amino]acetate?
The IUPAC name of tert-butyl 2-[benzyl(2-methylsulfonyloxyethyl)amino]acetate (CID 15817340) is tert-butyl 2-[benzyl(2-methylsulfonyloxyethyl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[benzyl(2-methylsulfonyloxyethyl)amino]acetate?
The canonical SMILES for tert-butyl 2-[benzyl(2-methylsulfonyloxyethyl)amino]acetate is CC(C)(C)OC(=O)CN(CCOS(C)(=O)=O)Cc1ccccc1.
What is the InChIKey of tert-butyl 2-[benzyl(2-methylsulfonyloxyethyl)amino]acetate?
The InChIKey is VBWGKPZQUULWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO5S/c1-16(2,3)22-15(18)13-17(10-11-21-23(4,19)20)12-14-8-6-5-7-9-14/h5-9H,10-13H2,1-4H3.
What are the key properties of tert-butyl 2-[benzyl(2-methylsulfonyloxyethyl)amino]acetate?
tert-butyl 2-[benzyl(2-methylsulfonyloxyethyl)amino]acetate has a molecular weight of 343.44 g/mol, XLogP of 1.81, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[benzyl(2-methylsulfonyloxyethyl)amino]acetate is sourced from PubChem (CID 15817340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).