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

C13H18N2O4S — CID 115545812

IUPACmethyl 2-amino-3-[(1,1-dioxothiolan-3-yl)methylamino]benzoate
SMILESCOC(=O)c1cccc(NCC2CCS(=O)(=O)C2)c1N
InChIInChI=1S/C13H18N2O4S/c1-19-13(16)10-3-2-4-11(12(10)14)15-7-9-5-6-20(17,18)8-9/h2-4,9,15H,5-8,14H2,1H3
InChIKeyGVLJRFFBHQHKHH-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.90
Rot. Bonds4

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

methyl 2-amino-3-[(1,1-dioxothiolan-3-yl)methylamino]benzoate (PubChem CID 115545812) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is methyl 2-amino-3-[(1,1-dioxothiolan-3-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[(1,1-dioxothiolan-3-yl)methylamino]benzoate
PubChem CID115545812
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Namemethyl 2-amino-3-[(1,1-dioxothiolan-3-yl)methylamino]benzoate
SMILESCOC(=O)c1cccc(NCC2CCS(=O)(=O)C2)c1N
InChIInChI=1S/C13H18N2O4S/c1-19-13(16)10-3-2-4-11(12(10)14)15-7-9-5-6-20(17,18)8-9/h2-4,9,15H,5-8,14H2,1H3
InChIKeyGVLJRFFBHQHKHH-UHFFFAOYSA-N
XLogP0.90
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-3-(2-bicyclo[2.2.1]heptanylmethylamino)benzoate
CID 115546150
3-[(1,1-dioxothiolan-3-yl)methylamino]-2-nitrobenzoic acid
CID 115542399
methyl 2-amino-3-[2-(4-methylcyclohexyl)ethylamino]benzoate
CID 115546270
2-amino-3-(cyclobutylmethylamino)benzamide
CID 115544780
methyl 2-(cyclopentylmethylamino)benzoate
CID 55030315
methyl 2-(cyclohexylmethylamino)benzoate
CID 43087805
ethyl 2-amino-5-[(1,1-dioxothiolan-3-yl)methylamino]benzoate
CID 62132540
methyl 2-amino-3-(cyclooctylamino)benzoate
CID 115544352
methyl 2-amino-3-[(4-ethylphenyl)methylamino]benzoate
CID 106900672
methyl 2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]benzoate
CID 113332567
methyl 2-amino-3-[(1-methylsulfanylcyclopropyl)methylamino]benzoate
CID 114117474
2-amino-3-[(1-ethylpiperidin-4-yl)methylamino]benzamide
CID 115545622

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[(1,1-dioxothiolan-3-yl)methylamino]benzoate?
The IUPAC name of methyl 2-amino-3-[(1,1-dioxothiolan-3-yl)methylamino]benzoate (CID 115545812) is methyl 2-amino-3-[(1,1-dioxothiolan-3-yl)methylamino]benzoate.
What is the SMILES notation for methyl 2-amino-3-[(1,1-dioxothiolan-3-yl)methylamino]benzoate?
The canonical SMILES for methyl 2-amino-3-[(1,1-dioxothiolan-3-yl)methylamino]benzoate is COC(=O)c1cccc(NCC2CCS(=O)(=O)C2)c1N.
What is the InChIKey of methyl 2-amino-3-[(1,1-dioxothiolan-3-yl)methylamino]benzoate?
The InChIKey is GVLJRFFBHQHKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-19-13(16)10-3-2-4-11(12(10)14)15-7-9-5-6-20(17,18)8-9/h2-4,9,15H,5-8,14H2,1H3.
What are the key properties of methyl 2-amino-3-[(1,1-dioxothiolan-3-yl)methylamino]benzoate?
methyl 2-amino-3-[(1,1-dioxothiolan-3-yl)methylamino]benzoate has a molecular weight of 298.36 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[(1,1-dioxothiolan-3-yl)methylamino]benzoate is sourced from PubChem (CID 115545812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).