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

C14H19N3O3 — CID 115935115

IUPACethyl 3-amino-2-[(5-oxopyrrolidin-2-yl)methylamino]benzoate
SMILESCCOC(=O)c1cccc(N)c1NCC1CCC(=O)N1
InChIInChI=1S/C14H19N3O3/c1-2-20-14(19)10-4-3-5-11(15)13(10)16-8-9-6-7-12(18)17-9/h3-5,9,16H,2,6-8,15H2,1H3,(H,17,18)
InChIKeyDBOFLAQXZQRFTJ-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.14
Rot. Bonds5

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

ethyl 3-amino-2-[(5-oxopyrrolidin-2-yl)methylamino]benzoate (PubChem CID 115935115) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is ethyl 3-amino-2-[(5-oxopyrrolidin-2-yl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-amino-2-[(5-oxopyrrolidin-2-yl)methylamino]benzoate
PubChem CID115935115
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Nameethyl 3-amino-2-[(5-oxopyrrolidin-2-yl)methylamino]benzoate
SMILESCCOC(=O)c1cccc(N)c1NCC1CCC(=O)N1
InChIInChI=1S/C14H19N3O3/c1-2-20-14(19)10-4-3-5-11(15)13(10)16-8-9-6-7-12(18)17-9/h3-5,9,16H,2,6-8,15H2,1H3,(H,17,18)
InChIKeyDBOFLAQXZQRFTJ-UHFFFAOYSA-N
XLogP1.14
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.14
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

ethyl 3-amino-2-(cyclobutylmethylamino)benzoate
CID 112578067
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ethyl 3-amino-2-[(2,2-dimethylcyclopropyl)methylamino]benzoate
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ethyl 3-amino-2-[(2-methylcyclohexyl)methylamino]benzoate
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ethyl 3-amino-2-(2-cyclopropylethylamino)benzoate
CID 112579170
ethyl 3-amino-2-[(1-methylpiperidin-2-yl)methylamino]benzoate
CID 115934678
methyl 3-amino-2-(oxan-4-ylmethylamino)benzoate
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ethyl 3-amino-2-[(2-ethylcyclopropyl)amino]benzoate
CID 114109411
ethyl 2-(2-acetamidoethylamino)-3-aminobenzoate
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CID 115935432
ethyl 3-amino-2-[(2-methylcyclopropyl)amino]benzoate
CID 112578791

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-[(5-oxopyrrolidin-2-yl)methylamino]benzoate?
The IUPAC name of ethyl 3-amino-2-[(5-oxopyrrolidin-2-yl)methylamino]benzoate (CID 115935115) is ethyl 3-amino-2-[(5-oxopyrrolidin-2-yl)methylamino]benzoate.
What is the SMILES notation for ethyl 3-amino-2-[(5-oxopyrrolidin-2-yl)methylamino]benzoate?
The canonical SMILES for ethyl 3-amino-2-[(5-oxopyrrolidin-2-yl)methylamino]benzoate is CCOC(=O)c1cccc(N)c1NCC1CCC(=O)N1.
What is the InChIKey of ethyl 3-amino-2-[(5-oxopyrrolidin-2-yl)methylamino]benzoate?
The InChIKey is DBOFLAQXZQRFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-2-20-14(19)10-4-3-5-11(15)13(10)16-8-9-6-7-12(18)17-9/h3-5,9,16H,2,6-8,15H2,1H3,(H,17,18).
What are the key properties of ethyl 3-amino-2-[(5-oxopyrrolidin-2-yl)methylamino]benzoate?
ethyl 3-amino-2-[(5-oxopyrrolidin-2-yl)methylamino]benzoate has a molecular weight of 277.32 g/mol, XLogP of 1.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-[(5-oxopyrrolidin-2-yl)methylamino]benzoate is sourced from PubChem (CID 115935115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).