methyl 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethyl-3-oxobutanoate

C12H21NO5S — CID 112752233

IUPACmethyl 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethyl-3-oxobutanoate
SMILESCOC(=O)C(C)(C)C(=O)CN(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H21NO5S/c1-12(2,11(15)18-4)10(14)7-13(3)9-5-6-19(16,17)8-9/h9H,5-8H2,1-4H3
InChIKeyFZNPZZCKILHDLG-UHFFFAOYSA-N
MW291.37 g/mol
LogP-0.13
Rot. Bonds5

About methyl 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethyl-3-oxobutanoate

methyl 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethyl-3-oxobutanoate (PubChem CID 112752233) has the molecular formula C12H21NO5S and a molecular weight of 291.37 g/mol. Its IUPAC name is methyl 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethyl-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethyl-3-oxobutanoate
PubChem CID112752233
Molecular FormulaC12H21NO5S
Molecular Weight291.37 g/mol
Exact Mass291.11
IUPAC Namemethyl 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethyl-3-oxobutanoate
SMILESCOC(=O)C(C)(C)C(=O)CN(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H21NO5S/c1-12(2,11(15)18-4)10(14)7-13(3)9-5-6-19(16,17)8-9/h9H,5-8H2,1-4H3
InChIKeyFZNPZZCKILHDLG-UHFFFAOYSA-N
XLogP-0.13
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethyl-3-oxobutanoate with MolForge

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Related Compounds

3-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
CID 18801610
methyl N-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]carbamate
CID 59831582
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-prop-2-ynylacetamide
CID 94187187
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-N-[2-methyl-2-(3-methylphenyl)propyl]acetamide
CID 52515080
1-N-(1,1-dioxothiolan-3-yl)-1-N,2-N,2-trimethylpropane-1,2-diamine
CID 62846945
methyl 4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]acetyl]amino]benzoate
CID 109001862
N-(3,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 42917926
N-(3,5-dimethylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 29112590
methyl 2,2-dimethyl-4-[methyl-(2-methyloxolan-3-yl)amino]-3-oxobutanoate
CID 112752277
2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(2-methoxy-4-methylphenyl)ethanone
CID 43797743
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-2-methylidenepropane-1,3-diamine
CID 103069493
methyl 2-[acetyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetate
CID 39884592

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethyl-3-oxobutanoate?
The IUPAC name of methyl 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethyl-3-oxobutanoate (CID 112752233) is methyl 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethyl-3-oxobutanoate.
What is the SMILES notation for methyl 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethyl-3-oxobutanoate?
The canonical SMILES for methyl 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethyl-3-oxobutanoate is COC(=O)C(C)(C)C(=O)CN(C)C1CCS(=O)(=O)C1.
What is the InChIKey of methyl 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethyl-3-oxobutanoate?
The InChIKey is FZNPZZCKILHDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5S/c1-12(2,11(15)18-4)10(14)7-13(3)9-5-6-19(16,17)8-9/h9H,5-8H2,1-4H3.
What are the key properties of methyl 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethyl-3-oxobutanoate?
methyl 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethyl-3-oxobutanoate has a molecular weight of 291.37 g/mol, XLogP of -0.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethyl-3-oxobutanoate is sourced from PubChem (CID 112752233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).