ethyl (3R)-1-(4-ethoxy-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate

C15H18N2O6 — CID 95362028

IUPACethyl (3R)-1-(4-ethoxy-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CC(=O)N(c2ccc(OCC)cc2[N+](=O)[O-])C1
InChIInChI=1S/C15H18N2O6/c1-3-22-11-5-6-12(13(8-11)17(20)21)16-9-10(7-14(16)18)15(19)23-4-2/h5-6,8,10H,3-4,7,9H2,1-2H3/t10-/m1/s1
InChIKeyQVGZXBAPXRFXFE-SNVBAGLBSA-N
MW322.32 g/mol
LogP1.91
Rot. Bonds6

About ethyl (3R)-1-(4-ethoxy-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate

ethyl (3R)-1-(4-ethoxy-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 95362028) has the molecular formula C15H18N2O6 and a molecular weight of 322.32 g/mol. Its IUPAC name is ethyl (3R)-1-(4-ethoxy-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-(4-ethoxy-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID95362028
Molecular FormulaC15H18N2O6
Molecular Weight322.32 g/mol
Exact Mass322.12
IUPAC Nameethyl (3R)-1-(4-ethoxy-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CC(=O)N(c2ccc(OCC)cc2[N+](=O)[O-])C1
InChIInChI=1S/C15H18N2O6/c1-3-22-11-5-6-12(13(8-11)17(20)21)16-9-10(7-14(16)18)15(19)23-4-2/h5-6,8,10H,3-4,7,9H2,1-2H3/t10-/m1/s1
InChIKeyQVGZXBAPXRFXFE-SNVBAGLBSA-N
XLogP1.91
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 51.91
H-Bond Donors ≤ 50
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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Related Compounds

1-(4-ethoxy-2-nitrophenyl)-4-hydroxypyrrolidin-2-one
CID 168702047
1-(4-ethoxy-2-nitrophenyl)-4-ethynylpyrrolidin-2-one
CID 168500551
ethyl (3S)-1-(2-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94076207
ethyl (3R)-1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075954
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 46793958
ethyl (3R)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075680
methyl 1-(4-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694834
4-hydroxy-1-(4-methoxy-2-nitrophenyl)pyrrolidin-2-one
CID 168702293
methyl 1-(5-methyl-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693696
ethyl 1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50874023
ethyl 1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 50874002
1-(4-ethoxy-2-nitrophenyl)-2,5-dimethylpyrrole
CID 69275678

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-(4-ethoxy-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-(4-ethoxy-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate (CID 95362028) is ethyl (3R)-1-(4-ethoxy-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-(4-ethoxy-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-(4-ethoxy-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate is CCOC(=O)[C@@H]1CC(=O)N(c2ccc(OCC)cc2[N+](=O)[O-])C1.
What is the InChIKey of ethyl (3R)-1-(4-ethoxy-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is QVGZXBAPXRFXFE-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H18N2O6/c1-3-22-11-5-6-12(13(8-11)17(20)21)16-9-10(7-14(16)18)15(19)23-4-2/h5-6,8,10H,3-4,7,9H2,1-2H3/t10-/m1/s1.
What are the key properties of ethyl (3R)-1-(4-ethoxy-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
ethyl (3R)-1-(4-ethoxy-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 322.32 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-(4-ethoxy-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 95362028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).