methyl 2-[acetyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetate

C9H15NO5S — CID 39884592

IUPACmethyl 2-[acetyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetate
SMILESCOC(=O)CN(C(C)=O)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C9H15NO5S/c1-7(11)10(5-9(12)15-2)8-3-4-16(13,14)6-8/h8H,3-6H2,1-2H3/t8-/m1/s1
InChIKeyPJULOANXFUUJDK-MRVPVSSYSA-N
MW249.29 g/mol
LogP-0.81
Rot. Bonds3

About methyl 2-[acetyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetate

methyl 2-[acetyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetate (PubChem CID 39884592) has the molecular formula C9H15NO5S and a molecular weight of 249.29 g/mol. Its IUPAC name is methyl 2-[acetyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[acetyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetate
PubChem CID39884592
Molecular FormulaC9H15NO5S
Molecular Weight249.29 g/mol
Exact Mass249.07
IUPAC Namemethyl 2-[acetyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetate
SMILESCOC(=O)CN(C(C)=O)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C9H15NO5S/c1-7(11)10(5-9(12)15-2)8-3-4-16(13,14)6-8/h8H,3-6H2,1-2H3/t8-/m1/s1
InChIKeyPJULOANXFUUJDK-MRVPVSSYSA-N
XLogP-0.81
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 5-0.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(1,1-dioxothiolan-3-yl)-(3-methylbutanoyl)amino]acetate
CID 43839665
methyl 2-[acetyl(cyclopentyl)amino]acetate
CID 80709615
2-[(1,1-dioxothiolan-3-yl)-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]amino]acetic acid
CID 61192801
methyl 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-oxobutanoate
CID 110755941
methyl 2-[(1,1-dioxothiolan-3-yl)-(2-phenoxyacetyl)amino]acetate
CID 43839656
methyl 2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-phenoxyacetyl)amino]acetate
CID 39884568
methyl 2-[[2-(2-chlorophenyl)acetyl]-(1,1-dioxothiolan-3-yl)amino]acetate
CID 43839661
N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 3386590
methyl 3-[[(3S)-1,1-dioxothiolan-3-yl]-pentanoylamino]propanoate
CID 39884771
2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 113164980
methyl 2-[(1,1-dioxothiolane-3-carbonyl)-(2-methoxy-2-oxoethyl)amino]acetate
CID 62952441
2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(3,5-dimethylphenyl)acetamide
CID 113165037

Frequently Asked Questions

What is the IUPAC name of methyl 2-[acetyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetate?
The IUPAC name of methyl 2-[acetyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetate (CID 39884592) is methyl 2-[acetyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetate.
What is the SMILES notation for methyl 2-[acetyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetate?
The canonical SMILES for methyl 2-[acetyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetate is COC(=O)CN(C(C)=O)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of methyl 2-[acetyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetate?
The InChIKey is PJULOANXFUUJDK-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H15NO5S/c1-7(11)10(5-9(12)15-2)8-3-4-16(13,14)6-8/h8H,3-6H2,1-2H3/t8-/m1/s1.
What are the key properties of methyl 2-[acetyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetate?
methyl 2-[acetyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetate has a molecular weight of 249.29 g/mol, XLogP of -0.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetate is sourced from PubChem (CID 39884592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).