(1-methyl-2-oxopyrrolidin-3-yl) 3-amino-5-ethoxybenzoate

C14H18N2O4 — CID 81091357

IUPAC(1-methyl-2-oxopyrrolidin-3-yl) 3-amino-5-ethoxybenzoate
SMILESCCOc1cc(N)cc(C(=O)OC2CCN(C)C2=O)c1
InChIInChI=1S/C14H18N2O4/c1-3-19-11-7-9(6-10(15)8-11)14(18)20-12-4-5-16(2)13(12)17/h6-8,12H,3-5,15H2,1-2H3
InChIKeyLUEZYVLIPSGWTP-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.05
Rot. Bonds4

About (1-methyl-2-oxopyrrolidin-3-yl) 3-amino-5-ethoxybenzoate

(1-methyl-2-oxopyrrolidin-3-yl) 3-amino-5-ethoxybenzoate (PubChem CID 81091357) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is (1-methyl-2-oxopyrrolidin-3-yl) 3-amino-5-ethoxybenzoate.

Molecular Properties

Compound Name(1-methyl-2-oxopyrrolidin-3-yl) 3-amino-5-ethoxybenzoate
PubChem CID81091357
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name(1-methyl-2-oxopyrrolidin-3-yl) 3-amino-5-ethoxybenzoate
SMILESCCOc1cc(N)cc(C(=O)OC2CCN(C)C2=O)c1
InChIInChI=1S/C14H18N2O4/c1-3-19-11-7-9(6-10(15)8-11)14(18)20-12-4-5-16(2)13(12)17/h6-8,12H,3-5,15H2,1-2H3
InChIKeyLUEZYVLIPSGWTP-UHFFFAOYSA-N
XLogP1.05
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-2-oxopyrrolidin-3-yl) 3-amino-5-ethoxybenzoate?
The IUPAC name of (1-methyl-2-oxopyrrolidin-3-yl) 3-amino-5-ethoxybenzoate (CID 81091357) is (1-methyl-2-oxopyrrolidin-3-yl) 3-amino-5-ethoxybenzoate.
What is the SMILES notation for (1-methyl-2-oxopyrrolidin-3-yl) 3-amino-5-ethoxybenzoate?
The canonical SMILES for (1-methyl-2-oxopyrrolidin-3-yl) 3-amino-5-ethoxybenzoate is CCOc1cc(N)cc(C(=O)OC2CCN(C)C2=O)c1.
What is the InChIKey of (1-methyl-2-oxopyrrolidin-3-yl) 3-amino-5-ethoxybenzoate?
The InChIKey is LUEZYVLIPSGWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-3-19-11-7-9(6-10(15)8-11)14(18)20-12-4-5-16(2)13(12)17/h6-8,12H,3-5,15H2,1-2H3.
What are the key properties of (1-methyl-2-oxopyrrolidin-3-yl) 3-amino-5-ethoxybenzoate?
(1-methyl-2-oxopyrrolidin-3-yl) 3-amino-5-ethoxybenzoate has a molecular weight of 278.31 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-2-oxopyrrolidin-3-yl) 3-amino-5-ethoxybenzoate is sourced from PubChem (CID 81091357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).