ethyl 2-amino-5-[(5-oxopyrrolidin-3-yl)amino]benzoate

C13H17N3O3 — CID 106197604

IUPACethyl 2-amino-5-[(5-oxopyrrolidin-3-yl)amino]benzoate
SMILESCCOC(=O)c1cc(NC2CNC(=O)C2)ccc1N
InChIInChI=1S/C13H17N3O3/c1-2-19-13(18)10-5-8(3-4-11(10)14)16-9-6-12(17)15-7-9/h3-5,9,16H,2,6-7,14H2,1H3,(H,15,17)
InChIKeyHVLWSRASZLIVNZ-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.75
Rot. Bonds4

About ethyl 2-amino-5-[(5-oxopyrrolidin-3-yl)amino]benzoate

ethyl 2-amino-5-[(5-oxopyrrolidin-3-yl)amino]benzoate (PubChem CID 106197604) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is ethyl 2-amino-5-[(5-oxopyrrolidin-3-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-amino-5-[(5-oxopyrrolidin-3-yl)amino]benzoate
PubChem CID106197604
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Nameethyl 2-amino-5-[(5-oxopyrrolidin-3-yl)amino]benzoate
SMILESCCOC(=O)c1cc(NC2CNC(=O)C2)ccc1N
InChIInChI=1S/C13H17N3O3/c1-2-19-13(18)10-5-8(3-4-11(10)14)16-9-6-12(17)15-7-9/h3-5,9,16H,2,6-7,14H2,1H3,(H,15,17)
InChIKeyHVLWSRASZLIVNZ-UHFFFAOYSA-N
XLogP0.75
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-[(5-oxopyrrolidin-3-yl)amino]benzoic acid
CID 106197594
ethyl 3-amino-4-[(5-oxopyrrolidin-3-yl)amino]benzoate
CID 114156991
ethyl 5-amino-2-[(5-oxopyrrolidin-3-yl)amino]pyridine-3-carboxylate
CID 106197591
ethyl 2-amino-5-[(2-oxopiperidin-3-yl)amino]benzoate
CID 62092277
ethyl 2-amino-5-[(1-methylpyrrolidin-3-yl)amino]benzoate
CID 61465111
ethyl 6-[(5-oxopyrrolidin-3-yl)amino]pyridine-3-carboxylate
CID 107143719
2-amino-N-methyl-4-[(5-oxopyrrolidin-3-yl)amino]benzenesulfonamide
CID 106183085
ethyl 2-amino-5-[(2-ethylcyclohexyl)amino]benzoate
CID 63423479
methyl 2-amino-5-(cyclopropylamino)benzoate
CID 61311715
ethyl 2-amino-5-(4-iodoanilino)benzoate
CID 63425715
methyl 2-amino-5-(cycloheptylamino)benzoate
CID 61305877
ethyl 2-amino-5-(2-methylpropylamino)benzoate
CID 61312656

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-[(5-oxopyrrolidin-3-yl)amino]benzoate?
The IUPAC name of ethyl 2-amino-5-[(5-oxopyrrolidin-3-yl)amino]benzoate (CID 106197604) is ethyl 2-amino-5-[(5-oxopyrrolidin-3-yl)amino]benzoate.
What is the SMILES notation for ethyl 2-amino-5-[(5-oxopyrrolidin-3-yl)amino]benzoate?
The canonical SMILES for ethyl 2-amino-5-[(5-oxopyrrolidin-3-yl)amino]benzoate is CCOC(=O)c1cc(NC2CNC(=O)C2)ccc1N.
What is the InChIKey of ethyl 2-amino-5-[(5-oxopyrrolidin-3-yl)amino]benzoate?
The InChIKey is HVLWSRASZLIVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-2-19-13(18)10-5-8(3-4-11(10)14)16-9-6-12(17)15-7-9/h3-5,9,16H,2,6-7,14H2,1H3,(H,15,17).
What are the key properties of ethyl 2-amino-5-[(5-oxopyrrolidin-3-yl)amino]benzoate?
ethyl 2-amino-5-[(5-oxopyrrolidin-3-yl)amino]benzoate has a molecular weight of 263.30 g/mol, XLogP of 0.75, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-[(5-oxopyrrolidin-3-yl)amino]benzoate is sourced from PubChem (CID 106197604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).