(2-oxo-2-pyrrolidin-1-ylethyl) 3-methyl-2-nitrobenzoate

C14H16N2O5 — CID 84602215

IUPAC(2-oxo-2-pyrrolidin-1-ylethyl) 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)OCC(=O)N2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O5/c1-10-5-4-6-11(13(10)16(19)20)14(18)21-9-12(17)15-7-2-3-8-15/h4-6H,2-3,7-9H2,1H3
InChIKeyCYDGAKOBBDTSPK-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.68
Rot. Bonds4

About (2-oxo-2-pyrrolidin-1-ylethyl) 3-methyl-2-nitrobenzoate

(2-oxo-2-pyrrolidin-1-ylethyl) 3-methyl-2-nitrobenzoate (PubChem CID 84602215) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is (2-oxo-2-pyrrolidin-1-ylethyl) 3-methyl-2-nitrobenzoate.

Molecular Properties

Compound Name(2-oxo-2-pyrrolidin-1-ylethyl) 3-methyl-2-nitrobenzoate
PubChem CID84602215
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name(2-oxo-2-pyrrolidin-1-ylethyl) 3-methyl-2-nitrobenzoate
SMILESCc1cccc(C(=O)OCC(=O)N2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O5/c1-10-5-4-6-11(13(10)16(19)20)14(18)21-9-12(17)15-7-2-3-8-15/h4-6H,2-3,7-9H2,1H3
InChIKeyCYDGAKOBBDTSPK-UHFFFAOYSA-N
XLogP1.68
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

(2-morpholin-4-yl-2-oxoethyl) 3-methyl-2-nitrobenzoate
CID 2612160
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 3-methyl-2-nitrobenzoate
CID 7290874
[2-(methylamino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 18074812
[2-(azepan-1-yl)-2-oxoethyl] 4-nitrobenzoate
CID 2428827
[2-(4-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612202
(2-oxo-2-thiophen-2-ylethyl) 3-methyl-2-nitrobenzoate
CID 7234096
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612095
[2-(3-fluorophenyl)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 8675962
[2-(3-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612183
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
[2-(2-acetylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612100
ethyl 1-[2-(2-nitrobenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 9454739

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 3-methyl-2-nitrobenzoate?
The IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) 3-methyl-2-nitrobenzoate (CID 84602215) is (2-oxo-2-pyrrolidin-1-ylethyl) 3-methyl-2-nitrobenzoate.
What is the SMILES notation for (2-oxo-2-pyrrolidin-1-ylethyl) 3-methyl-2-nitrobenzoate?
The canonical SMILES for (2-oxo-2-pyrrolidin-1-ylethyl) 3-methyl-2-nitrobenzoate is Cc1cccc(C(=O)OCC(=O)N2CCCC2)c1[N+](=O)[O-].
What is the InChIKey of (2-oxo-2-pyrrolidin-1-ylethyl) 3-methyl-2-nitrobenzoate?
The InChIKey is CYDGAKOBBDTSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-10-5-4-6-11(13(10)16(19)20)14(18)21-9-12(17)15-7-2-3-8-15/h4-6H,2-3,7-9H2,1H3.
What are the key properties of (2-oxo-2-pyrrolidin-1-ylethyl) 3-methyl-2-nitrobenzoate?
(2-oxo-2-pyrrolidin-1-ylethyl) 3-methyl-2-nitrobenzoate has a molecular weight of 292.29 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-pyrrolidin-1-ylethyl) 3-methyl-2-nitrobenzoate is sourced from PubChem (CID 84602215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).