methyl 3-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]amino]-4-fluorobenzoate

C15H19FN2O5S — CID 43052619

IUPACmethyl 3-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]amino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(NCC(=O)N(C)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C15H19FN2O5S/c1-18(11-5-6-24(21,22)9-11)14(19)8-17-13-7-10(15(20)23-2)3-4-12(13)16/h3-4,7,11,17H,5-6,8-9H2,1-2H3
InChIKeyRWSNXAMRWGVSQC-UHFFFAOYSA-N
MW358.39 g/mol
LogP0.67
Rot. Bonds5

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

methyl 3-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]amino]-4-fluorobenzoate (PubChem CID 43052619) has the molecular formula C15H19FN2O5S and a molecular weight of 358.39 g/mol. Its IUPAC name is methyl 3-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]amino]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]amino]-4-fluorobenzoate
PubChem CID43052619
Molecular FormulaC15H19FN2O5S
Molecular Weight358.39 g/mol
Exact Mass358.10
IUPAC Namemethyl 3-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]amino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(NCC(=O)N(C)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C15H19FN2O5S/c1-18(11-5-6-24(21,22)9-11)14(19)8-17-13-7-10(15(20)23-2)3-4-12(13)16/h3-4,7,11,17H,5-6,8-9H2,1-2H3
InChIKeyRWSNXAMRWGVSQC-UHFFFAOYSA-N
XLogP0.67
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[acetyl-[3-[(1,1-dioxothiolan-3-yl)-methylamino]-3-oxopropyl]amino]benzoate
CID 113131507
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[2-(2,2,2-trifluoroethoxy)anilino]acetamide
CID 46551960
methyl 3-[[2-(dicyclopropylmethylamino)-2-oxoethyl]amino]-4-fluorobenzoate
CID 86922278
2-(2,6-dimethylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 109001910
2-[4-(dimethylamino)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 109001942
N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3,4-dimethylbenzamide
CID 51238277
2-[5-(dimethylsulfamoyl)-2-methylanilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 43019205
N-(4-chlorophenyl)-2-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]amino]benzamide
CID 46700598
N-(1,1-dioxothiolan-3-yl)-2-[(4-fluorophenyl)methylamino]-N-methylacetamide
CID 108997717
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-fluorobenzoate
CID 2523853
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-propan-2-yloxyanilino)acetamide
CID 109001931
methyl 2-[[3-[(1,1-dioxothiolan-3-yl)-methylamino]-3-oxopropyl]amino]benzoate
CID 109026668

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]amino]-4-fluorobenzoate?
The IUPAC name of methyl 3-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]amino]-4-fluorobenzoate (CID 43052619) is methyl 3-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]amino]-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]amino]-4-fluorobenzoate?
The canonical SMILES for methyl 3-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]amino]-4-fluorobenzoate is COC(=O)c1ccc(F)c(NCC(=O)N(C)C2CCS(=O)(=O)C2)c1.
What is the InChIKey of methyl 3-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]amino]-4-fluorobenzoate?
The InChIKey is RWSNXAMRWGVSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O5S/c1-18(11-5-6-24(21,22)9-11)14(19)8-17-13-7-10(15(20)23-2)3-4-12(13)16/h3-4,7,11,17H,5-6,8-9H2,1-2H3.
What are the key properties of methyl 3-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]amino]-4-fluorobenzoate?
methyl 3-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]amino]-4-fluorobenzoate has a molecular weight of 358.39 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]amino]-4-fluorobenzoate is sourced from PubChem (CID 43052619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).