ethyl 2-[(1,1-dioxothiane-2-carbonyl)-propan-2-ylamino]acetate

C13H23NO5S — CID 104520869

IUPACethyl 2-[(1,1-dioxothiane-2-carbonyl)-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(C(=O)C1CCCCS1(=O)=O)C(C)C
InChIInChI=1S/C13H23NO5S/c1-4-19-12(15)9-14(10(2)3)13(16)11-7-5-6-8-20(11,17)18/h10-11H,4-9H2,1-3H3
InChIKeyOSJHSHJQTWSUDJ-UHFFFAOYSA-N
MW305.40 g/mol
LogP0.75
Rot. Bonds5

About ethyl 2-[(1,1-dioxothiane-2-carbonyl)-propan-2-ylamino]acetate

ethyl 2-[(1,1-dioxothiane-2-carbonyl)-propan-2-ylamino]acetate (PubChem CID 104520869) has the molecular formula C13H23NO5S and a molecular weight of 305.40 g/mol. Its IUPAC name is ethyl 2-[(1,1-dioxothiane-2-carbonyl)-propan-2-ylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(1,1-dioxothiane-2-carbonyl)-propan-2-ylamino]acetate
PubChem CID104520869
Molecular FormulaC13H23NO5S
Molecular Weight305.40 g/mol
Exact Mass305.13
IUPAC Nameethyl 2-[(1,1-dioxothiane-2-carbonyl)-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(C(=O)C1CCCCS1(=O)=O)C(C)C
InChIInChI=1S/C13H23NO5S/c1-4-19-12(15)9-14(10(2)3)13(16)11-7-5-6-8-20(11,17)18/h10-11H,4-9H2,1-3H3
InChIKeyOSJHSHJQTWSUDJ-UHFFFAOYSA-N
XLogP0.75
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-aminoethyl)-1,1-dioxo-N-propan-2-ylthiane-2-carboxamide
CID 113421782
3-[(1,1-dioxothiane-2-carbonyl)-propan-2-ylamino]propanoic acid
CID 113421832
N-(3-chloropropyl)-1,1-dioxo-N-propan-2-ylthiane-2-carboxamide
CID 104522223
3-[(1,1-dioxothiane-2-carbonyl)-ethylamino]butanoic acid
CID 104517569
ethyl 2-[bicyclo[2.2.1]heptane-2-carbonyl(propan-2-yl)amino]acetate
CID 54896586
ethyl 2-[[2-(cyclopentylamino)acetyl]-propan-2-ylamino]acetate
CID 54916597
ethyl 2-[propan-2-yl(tricyclo[3.2.1.02,4]octane-3-carbonyl)amino]acetate
CID 103760799
N-(1-chloropropan-2-yl)-N-methyl-1,1-dioxothiane-2-carboxamide
CID 104555649
N-methyl-N-(1-methylsulfonylpropan-2-yl)-1,1-dioxothiane-2-carboxamide
CID 136530241
ethyl 2-[(4-hydroxypyrrolidine-2-carbonyl)-propan-2-ylamino]acetate
CID 54916695
methyl 2-[cyclopentanecarbonyl(propan-2-yl)amino]acetate
CID 55028562
2-[(1,1-dioxothiane-2-carbonyl)-methylamino]acetic acid
CID 104517408

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1,1-dioxothiane-2-carbonyl)-propan-2-ylamino]acetate?
The IUPAC name of ethyl 2-[(1,1-dioxothiane-2-carbonyl)-propan-2-ylamino]acetate (CID 104520869) is ethyl 2-[(1,1-dioxothiane-2-carbonyl)-propan-2-ylamino]acetate.
What is the SMILES notation for ethyl 2-[(1,1-dioxothiane-2-carbonyl)-propan-2-ylamino]acetate?
The canonical SMILES for ethyl 2-[(1,1-dioxothiane-2-carbonyl)-propan-2-ylamino]acetate is CCOC(=O)CN(C(=O)C1CCCCS1(=O)=O)C(C)C.
What is the InChIKey of ethyl 2-[(1,1-dioxothiane-2-carbonyl)-propan-2-ylamino]acetate?
The InChIKey is OSJHSHJQTWSUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5S/c1-4-19-12(15)9-14(10(2)3)13(16)11-7-5-6-8-20(11,17)18/h10-11H,4-9H2,1-3H3.
What are the key properties of ethyl 2-[(1,1-dioxothiane-2-carbonyl)-propan-2-ylamino]acetate?
ethyl 2-[(1,1-dioxothiane-2-carbonyl)-propan-2-ylamino]acetate has a molecular weight of 305.40 g/mol, XLogP of 0.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1,1-dioxothiane-2-carbonyl)-propan-2-ylamino]acetate is sourced from PubChem (CID 104520869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).