methyl 4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]acetyl]amino]benzoate

C15H20N2O5S — CID 109001862

IUPACmethyl 4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN(C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C15H20N2O5S/c1-17(13-7-8-23(20,21)10-13)9-14(18)16-12-5-3-11(4-6-12)15(19)22-2/h3-6,13H,7-10H2,1-2H3,(H,16,18)
InChIKeyHKZWVDBIFZLVDK-UHFFFAOYSA-N
MW340.40 g/mol
LogP0.53
Rot. Bonds5

About methyl 4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]acetyl]amino]benzoate

methyl 4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]acetyl]amino]benzoate (PubChem CID 109001862) has the molecular formula C15H20N2O5S and a molecular weight of 340.40 g/mol. Its IUPAC name is methyl 4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]acetyl]amino]benzoate
PubChem CID109001862
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Namemethyl 4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN(C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C15H20N2O5S/c1-17(13-7-8-23(20,21)10-13)9-14(18)16-12-5-3-11(4-6-12)15(19)22-2/h3-6,13H,7-10H2,1-2H3,(H,16,18)
InChIKeyHKZWVDBIFZLVDK-UHFFFAOYSA-N
XLogP0.53
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]acetyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-oxopropanoyl]amino]benzoate
CID 108950182
methyl 4-[[(1,1-dioxothiolan-3-yl)-ethylcarbamoyl]amino]benzoate
CID 108989838
N-(3,5-dimethylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 29112590
N-(3,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 42917926
N-(4-cyclopentylsulfanylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 94070420
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 51199480
N-(4-cyclopentylsulfanylphenyl)-2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 94070419
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(3-methoxyphenyl)acetamide
CID 51182938
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 18191472
N-(2,3-dihydro-1H-inden-5-yl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 9115993
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 8894925
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 2404080

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]acetyl]amino]benzoate (CID 109001862) is methyl 4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CN(C)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of methyl 4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]acetyl]amino]benzoate?
The InChIKey is HKZWVDBIFZLVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5S/c1-17(13-7-8-23(20,21)10-13)9-14(18)16-12-5-3-11(4-6-12)15(19)22-2/h3-6,13H,7-10H2,1-2H3,(H,16,18).
What are the key properties of methyl 4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]acetyl]amino]benzoate?
methyl 4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]acetyl]amino]benzoate has a molecular weight of 340.40 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]acetyl]amino]benzoate is sourced from PubChem (CID 109001862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).