ethyl 5-amino-2-(2-oxopyrrolidin-1-yl)benzoate

C13H16N2O3 — CID 57245785

IUPACethyl 5-amino-2-(2-oxopyrrolidin-1-yl)benzoate
SMILESCCOC(=O)c1cc(N)ccc1N1CCCC1=O
InChIInChI=1S/C13H16N2O3/c1-2-18-13(17)10-8-9(14)5-6-11(10)15-7-3-4-12(15)16/h5-6,8H,2-4,7,14H2,1H3
InChIKeyUDDQQUSDUJZZSJ-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.57
Rot. Bonds3

About ethyl 5-amino-2-(2-oxopyrrolidin-1-yl)benzoate

ethyl 5-amino-2-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 57245785) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is ethyl 5-amino-2-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 5-amino-2-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID57245785
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Nameethyl 5-amino-2-(2-oxopyrrolidin-1-yl)benzoate
SMILESCCOC(=O)c1cc(N)ccc1N1CCCC1=O
InChIInChI=1S/C13H16N2O3/c1-2-18-13(17)10-8-9(14)5-6-11(10)15-7-3-4-12(15)16/h5-6,8H,2-4,7,14H2,1H3
InChIKeyUDDQQUSDUJZZSJ-UHFFFAOYSA-N
XLogP1.57
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-amino-2-(2-oxopiperidin-1-yl)benzoate
CID 57185180
5-amino-2-(2-oxopiperidin-1-yl)benzoic acid
CID 63116213
ethyl 5-amino-2-(4-hydroxy-4-methylazepan-1-yl)benzoate
CID 107407268
ethyl 5-amino-2-(4-methoxypiperidin-1-yl)benzoate
CID 61305515
(3-methylphenyl)methyl 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9133484
1-(4-amino-2-methylphenyl)piperidin-2-one;ethane
CID 142825432
[3-methoxycarbonyl-4-(2-oxopyrrolidin-1-yl)phenyl]boronic acid
CID 131865470
ethyl 2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carboxylate
CID 116993198
[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9132983
ethyl 5-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzoate
CID 107458174
ethyl 5-amino-2-(2-pyrrolidin-1-ylethylamino)benzoate
CID 62642562
ethyl 2-amino-5-(2-oxopiperidin-1-yl)pyridine-3-carboxylate
CID 53419442

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of ethyl 5-amino-2-(2-oxopyrrolidin-1-yl)benzoate (CID 57245785) is ethyl 5-amino-2-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for ethyl 5-amino-2-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for ethyl 5-amino-2-(2-oxopyrrolidin-1-yl)benzoate is CCOC(=O)c1cc(N)ccc1N1CCCC1=O.
What is the InChIKey of ethyl 5-amino-2-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is UDDQQUSDUJZZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-2-18-13(17)10-8-9(14)5-6-11(10)15-7-3-4-12(15)16/h5-6,8H,2-4,7,14H2,1H3.
What are the key properties of ethyl 5-amino-2-(2-oxopyrrolidin-1-yl)benzoate?
ethyl 5-amino-2-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 248.28 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 57245785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).