tert-butyl 2-[(1,1-dioxothian-4-yl)amino]acetate

C11H21NO4S — CID 60824823

IUPACtert-butyl 2-[(1,1-dioxothian-4-yl)amino]acetate
SMILESCC(C)(C)OC(=O)CNC1CCS(=O)(=O)CC1
InChIInChI=1S/C11H21NO4S/c1-11(2,3)16-10(13)8-12-9-4-6-17(14,15)7-5-9/h9,12H,4-8H2,1-3H3
InChIKeyBDUBTIPITCDWHR-UHFFFAOYSA-N
MW263.36 g/mol
LogP0.49
Rot. Bonds3

About tert-butyl 2-[(1,1-dioxothian-4-yl)amino]acetate

tert-butyl 2-[(1,1-dioxothian-4-yl)amino]acetate (PubChem CID 60824823) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is tert-butyl 2-[(1,1-dioxothian-4-yl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1,1-dioxothian-4-yl)amino]acetate
PubChem CID60824823
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Nametert-butyl 2-[(1,1-dioxothian-4-yl)amino]acetate
SMILESCC(C)(C)OC(=O)CNC1CCS(=O)(=O)CC1
InChIInChI=1S/C11H21NO4S/c1-11(2,3)16-10(13)8-12-9-4-6-17(14,15)7-5-9/h9,12H,4-8H2,1-3H3
InChIKeyBDUBTIPITCDWHR-UHFFFAOYSA-N
XLogP0.49
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1,1-dioxothian-4-yl)amino]acetate?
The IUPAC name of tert-butyl 2-[(1,1-dioxothian-4-yl)amino]acetate (CID 60824823) is tert-butyl 2-[(1,1-dioxothian-4-yl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[(1,1-dioxothian-4-yl)amino]acetate?
The canonical SMILES for tert-butyl 2-[(1,1-dioxothian-4-yl)amino]acetate is CC(C)(C)OC(=O)CNC1CCS(=O)(=O)CC1.
What is the InChIKey of tert-butyl 2-[(1,1-dioxothian-4-yl)amino]acetate?
The InChIKey is BDUBTIPITCDWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-11(2,3)16-10(13)8-12-9-4-6-17(14,15)7-5-9/h9,12H,4-8H2,1-3H3.
What are the key properties of tert-butyl 2-[(1,1-dioxothian-4-yl)amino]acetate?
tert-butyl 2-[(1,1-dioxothian-4-yl)amino]acetate has a molecular weight of 263.36 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1,1-dioxothian-4-yl)amino]acetate is sourced from PubChem (CID 60824823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).