ethyl 2-amino-5-[(1,1-dioxothiolan-3-yl)methylamino]benzoate

C14H20N2O4S — CID 62132540

IUPACethyl 2-amino-5-[(1,1-dioxothiolan-3-yl)methylamino]benzoate
SMILESCCOC(=O)c1cc(NCC2CCS(=O)(=O)C2)ccc1N
InChIInChI=1S/C14H20N2O4S/c1-2-20-14(17)12-7-11(3-4-13(12)15)16-8-10-5-6-21(18,19)9-10/h3-4,7,10,16H,2,5-6,8-9,15H2,1H3
InChIKeyFUXMERARJPTNCU-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.29
Rot. Bonds5

About ethyl 2-amino-5-[(1,1-dioxothiolan-3-yl)methylamino]benzoate

ethyl 2-amino-5-[(1,1-dioxothiolan-3-yl)methylamino]benzoate (PubChem CID 62132540) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is ethyl 2-amino-5-[(1,1-dioxothiolan-3-yl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-amino-5-[(1,1-dioxothiolan-3-yl)methylamino]benzoate
PubChem CID62132540
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Nameethyl 2-amino-5-[(1,1-dioxothiolan-3-yl)methylamino]benzoate
SMILESCCOC(=O)c1cc(NCC2CCS(=O)(=O)C2)ccc1N
InChIInChI=1S/C14H20N2O4S/c1-2-20-14(17)12-7-11(3-4-13(12)15)16-8-10-5-6-21(18,19)9-10/h3-4,7,10,16H,2,5-6,8-9,15H2,1H3
InChIKeyFUXMERARJPTNCU-UHFFFAOYSA-N
XLogP1.29
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.29
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

2-amino-5-[(1,1-dioxothiolan-3-yl)methylamino]benzamide
CID 62132713
ethyl 2-amino-5-(oxolan-2-ylmethylamino)benzoate
CID 61305308
ethyl 2-amino-5-(thiolan-2-ylmethylamino)benzoate
CID 80586072
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-ethoxyaniline
CID 51566844
ethyl 2-amino-5-[(1-methylpyrrolidin-3-yl)amino]benzoate
CID 61465111
ethyl 2-amino-5-(2-methylbutylamino)benzoate
CID 62692505
ethyl 2-amino-5-(2,4,4-trimethylpentan-2-ylamino)benzoate
CID 63423124
methyl 2-amino-3-[(1,1-dioxothiolan-3-yl)methylamino]benzoate
CID 115545812
N-[(1,1-dioxothiolan-3-yl)methyl]-2,6-dimethylpyridin-4-amine
CID 114272163
ethyl 4-[[(3R)-1,1-dioxothiolan-3-yl]methylsulfamoyl]benzoate
CID 52512736
ethyl N-[(1,1-dioxothiolan-3-yl)methyl]carbamate
CID 3091624
ethyl 4-(cyclopropylmethylamino)benzoate
CID 43654962

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-[(1,1-dioxothiolan-3-yl)methylamino]benzoate?
The IUPAC name of ethyl 2-amino-5-[(1,1-dioxothiolan-3-yl)methylamino]benzoate (CID 62132540) is ethyl 2-amino-5-[(1,1-dioxothiolan-3-yl)methylamino]benzoate.
What is the SMILES notation for ethyl 2-amino-5-[(1,1-dioxothiolan-3-yl)methylamino]benzoate?
The canonical SMILES for ethyl 2-amino-5-[(1,1-dioxothiolan-3-yl)methylamino]benzoate is CCOC(=O)c1cc(NCC2CCS(=O)(=O)C2)ccc1N.
What is the InChIKey of ethyl 2-amino-5-[(1,1-dioxothiolan-3-yl)methylamino]benzoate?
The InChIKey is FUXMERARJPTNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-2-20-14(17)12-7-11(3-4-13(12)15)16-8-10-5-6-21(18,19)9-10/h3-4,7,10,16H,2,5-6,8-9,15H2,1H3.
What are the key properties of ethyl 2-amino-5-[(1,1-dioxothiolan-3-yl)methylamino]benzoate?
ethyl 2-amino-5-[(1,1-dioxothiolan-3-yl)methylamino]benzoate has a molecular weight of 312.39 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-[(1,1-dioxothiolan-3-yl)methylamino]benzoate is sourced from PubChem (CID 62132540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).