[(1S)-1-(3-nitrophenyl)ethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate

C18H18N2O6 — CID 8955315

IUPAC[(1S)-1-(3-nitrophenyl)ethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
SMILESC[C@H](OC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H18N2O6/c1-12(13-4-2-5-15(8-13)20(23)24)26-18(22)14-9-17(21)19(10-14)11-16-6-3-7-25-16/h2-8,12,14H,9-11H2,1H3/t12-,14+/m0/s1
InChIKeyUZNBINFPUXCVMU-GXTWGEPZSA-N
MW358.35 g/mol
LogP2.84
Rot. Bonds6

About [(1S)-1-(3-nitrophenyl)ethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate

[(1S)-1-(3-nitrophenyl)ethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 8955315) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is [(1S)-1-(3-nitrophenyl)ethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(3-nitrophenyl)ethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID8955315
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name[(1S)-1-(3-nitrophenyl)ethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
SMILESC[C@H](OC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H18N2O6/c1-12(13-4-2-5-15(8-13)20(23)24)26-18(22)14-9-17(21)19(10-14)11-16-6-3-7-25-16/h2-8,12,14H,9-11H2,1H3/t12-,14+/m0/s1
InChIKeyUZNBINFPUXCVMU-GXTWGEPZSA-N
XLogP2.84
TPSA102.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.84
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

methyl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 42579834
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7576788
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7576946
[(2S)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 124743588
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 8955915
[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 8955350
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7553865
1-(furan-2-ylmethyl)-N-[(E)-1-(4-nitrophenyl)ethylideneamino]-5-oxopyrrolidine-3-carboxamide
CID 17232967
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 8954559
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7579869
phenyl (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 8765226
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 9067837

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3-nitrophenyl)ethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [(1S)-1-(3-nitrophenyl)ethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate (CID 8955315) is [(1S)-1-(3-nitrophenyl)ethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [(1S)-1-(3-nitrophenyl)ethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [(1S)-1-(3-nitrophenyl)ethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate is C[C@H](OC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [(1S)-1-(3-nitrophenyl)ethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is UZNBINFPUXCVMU-GXTWGEPZSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-12(13-4-2-5-15(8-13)20(23)24)26-18(22)14-9-17(21)19(10-14)11-16-6-3-7-25-16/h2-8,12,14H,9-11H2,1H3/t12-,14+/m0/s1.
What are the key properties of [(1S)-1-(3-nitrophenyl)ethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?
[(1S)-1-(3-nitrophenyl)ethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 358.35 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3-nitrophenyl)ethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 8955315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).