methyl 4-[[(3S)-1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoate

C20H20N2O7 — CID 139643143

IUPACmethyl 4-[[(3S)-1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OC[C@H]2CC(=O)N(c3ccc(OC)c([N+](=O)[O-])c3)C2)cc1
InChIInChI=1S/C20H20N2O7/c1-27-18-8-5-15(10-17(18)22(25)26)21-11-13(9-19(21)23)12-29-16-6-3-14(4-7-16)20(24)28-2/h3-8,10,13H,9,11-12H2,1-2H3/t13-/m0/s1
InChIKeyNAXDYCUWVUWVFG-ZDUSSCGKSA-N
MW400.39 g/mol
LogP2.82
Rot. Bonds7

About methyl 4-[[(3S)-1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoate

methyl 4-[[(3S)-1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoate (PubChem CID 139643143) has the molecular formula C20H20N2O7 and a molecular weight of 400.39 g/mol. Its IUPAC name is methyl 4-[[(3S)-1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3S)-1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoate
PubChem CID139643143
Molecular FormulaC20H20N2O7
Molecular Weight400.39 g/mol
Exact Mass400.13
IUPAC Namemethyl 4-[[(3S)-1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OC[C@H]2CC(=O)N(c3ccc(OC)c([N+](=O)[O-])c3)C2)cc1
InChIInChI=1S/C20H20N2O7/c1-27-18-8-5-15(10-17(18)22(25)26)21-11-13(9-19(21)23)12-29-16-6-3-14(4-7-16)20(24)28-2/h3-8,10,13H,9,11-12H2,1-2H3/t13-/m0/s1
InChIKeyNAXDYCUWVUWVFG-ZDUSSCGKSA-N
XLogP2.82
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4-[[1-(2,5-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoate
CID 22115951
methyl 4-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoate
CID 11724977
methyl 4-[[1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoate
CID 10407483
methyl 4-[[1-[4-(2,2-dimethylpropanoylamino)phenyl]-5-oxopyrrolidin-3-yl]methoxy]benzoate
CID 19879283
[1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675707
4-chloro-1-(4-methoxy-3-nitrophenyl)pyrrolidin-2-one
CID 168687844
ethyl (3R)-1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075954
methyl 4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-nitrobenzoate
CID 168659478
methyl 4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 83726248
methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168507353
methyl 4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168670030
1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidine-3-carbonitrile
CID 82042476

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3S)-1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoate?
The IUPAC name of methyl 4-[[(3S)-1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoate (CID 139643143) is methyl 4-[[(3S)-1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoate.
What is the SMILES notation for methyl 4-[[(3S)-1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoate?
The canonical SMILES for methyl 4-[[(3S)-1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoate is COC(=O)c1ccc(OC[C@H]2CC(=O)N(c3ccc(OC)c([N+](=O)[O-])c3)C2)cc1.
What is the InChIKey of methyl 4-[[(3S)-1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoate?
The InChIKey is NAXDYCUWVUWVFG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20N2O7/c1-27-18-8-5-15(10-17(18)22(25)26)21-11-13(9-19(21)23)12-29-16-6-3-14(4-7-16)20(24)28-2/h3-8,10,13H,9,11-12H2,1-2H3/t13-/m0/s1.
What are the key properties of methyl 4-[[(3S)-1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoate?
methyl 4-[[(3S)-1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoate has a molecular weight of 400.39 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3S)-1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoate is sourced from PubChem (CID 139643143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).