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

C14H16N2O5 — CID 59066496

IUPACethyl (2R,3R)-1-methyl-3-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)CC(=O)N1C
InChIInChI=1S/C14H16N2O5/c1-3-21-14(18)13-11(8-12(17)15(13)2)9-4-6-10(7-5-9)16(19)20/h4-7,11,13H,3,8H2,1-2H3/t11-,13-/m1/s1
InChIKeyGIYCVQZAPGLJNK-DGCLKSJQSA-N
MW292.29 g/mol
LogP1.47
Rot. Bonds4

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

ethyl (2R,3R)-1-methyl-3-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxylate (PubChem CID 59066496) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is ethyl (2R,3R)-1-methyl-3-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-1-methyl-3-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxylate
PubChem CID59066496
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Nameethyl (2R,3R)-1-methyl-3-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)CC(=O)N1C
InChIInChI=1S/C14H16N2O5/c1-3-21-14(18)13-11(8-12(17)15(13)2)9-4-6-10(7-5-9)16(19)20/h4-7,11,13H,3,8H2,1-2H3/t11-,13-/m1/s1
InChIKeyGIYCVQZAPGLJNK-DGCLKSJQSA-N
XLogP1.47
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 ≤ 51.47
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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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-1-methyl-3-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2R,3R)-1-methyl-3-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxylate (CID 59066496) is ethyl (2R,3R)-1-methyl-3-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-1-methyl-3-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2R,3R)-1-methyl-3-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxylate is CCOC(=O)[C@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)CC(=O)N1C.
What is the InChIKey of ethyl (2R,3R)-1-methyl-3-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is GIYCVQZAPGLJNK-DGCLKSJQSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-3-21-14(18)13-11(8-12(17)15(13)2)9-4-6-10(7-5-9)16(19)20/h4-7,11,13H,3,8H2,1-2H3/t11-,13-/m1/s1.
What are the key properties of ethyl (2R,3R)-1-methyl-3-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxylate?
ethyl (2R,3R)-1-methyl-3-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxylate has a molecular weight of 292.29 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-1-methyl-3-(4-nitrophenyl)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 59066496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).