ethyl 4-amino-3-[(1,1-dioxothiolan-3-yl)-methylamino]benzoate

C14H20N2O4S — CID 82777787

IUPACethyl 4-amino-3-[(1,1-dioxothiolan-3-yl)-methylamino]benzoate
SMILESCCOC(=O)c1ccc(N)c(N(C)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C14H20N2O4S/c1-3-20-14(17)10-4-5-12(15)13(8-10)16(2)11-6-7-21(18,19)9-11/h4-5,8,11H,3,6-7,9,15H2,1-2H3
InChIKeyLVZNRSKXBAFSCT-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.07
Rot. Bonds4

About ethyl 4-amino-3-[(1,1-dioxothiolan-3-yl)-methylamino]benzoate

ethyl 4-amino-3-[(1,1-dioxothiolan-3-yl)-methylamino]benzoate (PubChem CID 82777787) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is ethyl 4-amino-3-[(1,1-dioxothiolan-3-yl)-methylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-[(1,1-dioxothiolan-3-yl)-methylamino]benzoate
PubChem CID82777787
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Nameethyl 4-amino-3-[(1,1-dioxothiolan-3-yl)-methylamino]benzoate
SMILESCCOC(=O)c1ccc(N)c(N(C)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C14H20N2O4S/c1-3-20-14(17)10-4-5-12(15)13(8-10)16(2)11-6-7-21(18,19)9-11/h4-5,8,11H,3,6-7,9,15H2,1-2H3
InChIKeyLVZNRSKXBAFSCT-UHFFFAOYSA-N
XLogP1.07
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 ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-amino-3-[cyclopropylmethyl(methyl)amino]benzoate
CID 82785823
1-N-(1,1-dioxothiolan-3-yl)-1-N,4-dimethylbenzene-1,2-diamine
CID 43648562
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 3953477
ethyl 4-[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate
CID 7705996
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2518722
methyl 4-amino-3-[cycloheptyl(methyl)amino]benzoate
CID 82785545
4-[(1,1-dioxothiolan-3-yl)-methylamino]benzoic acid
CID 43648875
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-hydroxybenzoate
CID 3440800
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-hydroxybenzoate
CID 2637634
methyl 4-amino-3-[methyl-(4-methylcyclohexyl)amino]benzoate
CID 82785655
1-N-(1,1-dioxothiolan-3-yl)-1-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine
CID 43648523
ethyl 4-amino-3-[4-(dimethylamino)piperidin-1-yl]benzoate
CID 82777264

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-[(1,1-dioxothiolan-3-yl)-methylamino]benzoate?
The IUPAC name of ethyl 4-amino-3-[(1,1-dioxothiolan-3-yl)-methylamino]benzoate (CID 82777787) is ethyl 4-amino-3-[(1,1-dioxothiolan-3-yl)-methylamino]benzoate.
What is the SMILES notation for ethyl 4-amino-3-[(1,1-dioxothiolan-3-yl)-methylamino]benzoate?
The canonical SMILES for ethyl 4-amino-3-[(1,1-dioxothiolan-3-yl)-methylamino]benzoate is CCOC(=O)c1ccc(N)c(N(C)C2CCS(=O)(=O)C2)c1.
What is the InChIKey of ethyl 4-amino-3-[(1,1-dioxothiolan-3-yl)-methylamino]benzoate?
The InChIKey is LVZNRSKXBAFSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-3-20-14(17)10-4-5-12(15)13(8-10)16(2)11-6-7-21(18,19)9-11/h4-5,8,11H,3,6-7,9,15H2,1-2H3.
What are the key properties of ethyl 4-amino-3-[(1,1-dioxothiolan-3-yl)-methylamino]benzoate?
ethyl 4-amino-3-[(1,1-dioxothiolan-3-yl)-methylamino]benzoate has a molecular weight of 312.39 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-[(1,1-dioxothiolan-3-yl)-methylamino]benzoate is sourced from PubChem (CID 82777787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).