(2-oxo-2-pyrrolidin-1-ylethyl) 4-(ethylamino)-3-nitrobenzoate

C15H19N3O5 — CID 5071487

IUPAC(2-oxo-2-pyrrolidin-1-ylethyl) 4-(ethylamino)-3-nitrobenzoate
SMILESCCNc1ccc(C(=O)OCC(=O)N2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O5/c1-2-16-12-6-5-11(9-13(12)18(21)22)15(20)23-10-14(19)17-7-3-4-8-17/h5-6,9,16H,2-4,7-8,10H2,1H3
InChIKeyMNJJLVZIEXFKEX-UHFFFAOYSA-N
MW321.33 g/mol
LogP1.81
Rot. Bonds6

About (2-oxo-2-pyrrolidin-1-ylethyl) 4-(ethylamino)-3-nitrobenzoate

(2-oxo-2-pyrrolidin-1-ylethyl) 4-(ethylamino)-3-nitrobenzoate (PubChem CID 5071487) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is (2-oxo-2-pyrrolidin-1-ylethyl) 4-(ethylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name(2-oxo-2-pyrrolidin-1-ylethyl) 4-(ethylamino)-3-nitrobenzoate
PubChem CID5071487
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name(2-oxo-2-pyrrolidin-1-ylethyl) 4-(ethylamino)-3-nitrobenzoate
SMILESCCNc1ccc(C(=O)OCC(=O)N2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O5/c1-2-16-12-6-5-11(9-13(12)18(21)22)15(20)23-10-14(19)17-7-3-4-8-17/h5-6,9,16H,2-4,7-8,10H2,1H3
InChIKeyMNJJLVZIEXFKEX-UHFFFAOYSA-N
XLogP1.81
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 4-(ethylamino)-3-nitrobenzoate?
The IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 4-(ethylamino)-3-nitrobenzoate (CID 5071487) is (2-oxo-2-pyrrolidin-1-ylethyl) 4-(ethylamino)-3-nitrobenzoate.
What is the SMILES notation for (2-oxo-2-pyrrolidin-1-ylethyl) 4-(ethylamino)-3-nitrobenzoate?
The canonical SMILES for (2-oxo-2-pyrrolidin-1-ylethyl) 4-(ethylamino)-3-nitrobenzoate is CCNc1ccc(C(=O)OCC(=O)N2CCCC2)cc1[N+](=O)[O-].
What is the InChIKey of (2-oxo-2-pyrrolidin-1-ylethyl) 4-(ethylamino)-3-nitrobenzoate?
The InChIKey is MNJJLVZIEXFKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5/c1-2-16-12-6-5-11(9-13(12)18(21)22)15(20)23-10-14(19)17-7-3-4-8-17/h5-6,9,16H,2-4,7-8,10H2,1H3.
What are the key properties of (2-oxo-2-pyrrolidin-1-ylethyl) 4-(ethylamino)-3-nitrobenzoate?
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(ethylamino)-3-nitrobenzoate has a molecular weight of 321.33 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-pyrrolidin-1-ylethyl) 4-(ethylamino)-3-nitrobenzoate is sourced from PubChem (CID 5071487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).