methyl 2-amino-6-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzoate

C14H20N2O4S — CID 104824404

IUPACmethyl 2-amino-6-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzoate
SMILESCOC(=O)c1c(N)cccc1CN(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H20N2O4S/c1-16(11-6-7-21(18,19)9-11)8-10-4-3-5-12(15)13(10)14(17)20-2/h3-5,11H,6-9,15H2,1-2H3
InChIKeyMFKMQAIBWOYWDC-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.67
Rot. Bonds4

About methyl 2-amino-6-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzoate

methyl 2-amino-6-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzoate (PubChem CID 104824404) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is methyl 2-amino-6-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-6-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzoate
PubChem CID104824404
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Namemethyl 2-amino-6-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzoate
SMILESCOC(=O)c1c(N)cccc1CN(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H20N2O4S/c1-16(11-6-7-21(18,19)9-11)8-10-4-3-5-12(15)13(10)14(17)20-2/h3-5,11H,6-9,15H2,1-2H3
InChIKeyMFKMQAIBWOYWDC-UHFFFAOYSA-N
XLogP0.67
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl 2-amino-6-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzoate with MolForge

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Related Compounds

methyl 2-amino-6-[[cyclopentyl(methyl)amino]methyl]benzoate
CID 104824299
methyl 2-amino-6-[[cycloheptyl(methyl)amino]methyl]benzoate
CID 104824398
N-[(3-amino-2-fluorophenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 107347272
methyl 2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]benzoate
CID 122157832
methyl 2-amino-6-[[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]methyl]benzoate
CID 104824355
methyl 2-amino-6-[[cyclobutyl(2-hydroxyethyl)amino]methyl]benzoate
CID 102860229
N-[[3-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 107113173
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-2-fluorobenzoic acid
CID 107119372
2-amino-6-[[cyclopentyl(methyl)amino]methyl]benzoic acid
CID 104824298
N-[[2-[(cyclopropylamino)methyl]phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 62427777
N-methyl-N-[[2-[2-(methylamino)ethyl]phenyl]methyl]-1,1-dioxothiolan-3-amine
CID 115463785
methyl 2-amino-6-[[methyl-[3-(methylamino)-3-oxopropyl]amino]methyl]benzoate
CID 106914531

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzoate?
The IUPAC name of methyl 2-amino-6-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzoate (CID 104824404) is methyl 2-amino-6-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzoate.
What is the SMILES notation for methyl 2-amino-6-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzoate?
The canonical SMILES for methyl 2-amino-6-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzoate is COC(=O)c1c(N)cccc1CN(C)C1CCS(=O)(=O)C1.
What is the InChIKey of methyl 2-amino-6-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzoate?
The InChIKey is MFKMQAIBWOYWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-16(11-6-7-21(18,19)9-11)8-10-4-3-5-12(15)13(10)14(17)20-2/h3-5,11H,6-9,15H2,1-2H3.
What are the key properties of methyl 2-amino-6-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzoate?
methyl 2-amino-6-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzoate has a molecular weight of 312.39 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzoate is sourced from PubChem (CID 104824404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).