[2-(3-methoxyphenyl)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate

C20H18N2O7 — CID 9004004

IUPAC[2-(3-methoxyphenyl)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1cccc(C(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2)c1
InChIInChI=1S/C20H18N2O7/c1-28-17-4-2-3-13(9-17)18(23)12-29-20(25)14-10-19(24)21(11-14)15-5-7-16(8-6-15)22(26)27/h2-9,14H,10-12H2,1H3/t14-/m1/s1
InChIKeyYAFPQJPEHHLRMX-CQSZACIVSA-N
MW398.37 g/mol
LogP2.38
Rot. Bonds7

About [2-(3-methoxyphenyl)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate

[2-(3-methoxyphenyl)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 9004004) has the molecular formula C20H18N2O7 and a molecular weight of 398.37 g/mol. Its IUPAC name is [2-(3-methoxyphenyl)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(3-methoxyphenyl)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID9004004
Molecular FormulaC20H18N2O7
Molecular Weight398.37 g/mol
Exact Mass398.11
IUPAC Name[2-(3-methoxyphenyl)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1cccc(C(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2)c1
InChIInChI=1S/C20H18N2O7/c1-28-17-4-2-3-13(9-17)18(23)12-29-20(25)14-10-19(24)21(11-14)15-5-7-16(8-6-15)22(26)27/h2-9,14H,10-12H2,1H3/t14-/m1/s1
InChIKeyYAFPQJPEHHLRMX-CQSZACIVSA-N
XLogP2.38
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 52.38
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

[2-(4-nitrophenyl)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3805812
[2-(3-methoxyphenyl)-2-oxoethyl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 654046
[2-(3-nitrophenyl)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3839056
[2-(3-methoxyphenyl)-2-oxoethyl] (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7220297
[2-(3-methoxyphenyl)-2-oxoethyl] (3R)-1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9498136
[2-(3-methoxyphenyl)-2-oxoethyl] 1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3592991
[2-(3-methoxyphenyl)-2-oxoethyl] 1-[4-(2-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 11837806
[2-(4-nitrophenyl)-2-oxoethyl] (3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004040
[2-(3-methoxyphenyl)-2-oxoethyl] (3R)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004086
[2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9169802
[2-(4-nitrophenyl)-2-oxoethyl] (3S)-1-[4-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 987352
[2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 40877909

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyphenyl)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(3-methoxyphenyl)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate (CID 9004004) is [2-(3-methoxyphenyl)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(3-methoxyphenyl)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(3-methoxyphenyl)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate is COc1cccc(C(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2)c1.
What is the InChIKey of [2-(3-methoxyphenyl)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is YAFPQJPEHHLRMX-CQSZACIVSA-N. The full InChI is InChI=1S/C20H18N2O7/c1-28-17-4-2-3-13(9-17)18(23)12-29-20(25)14-10-19(24)21(11-14)15-5-7-16(8-6-15)22(26)27/h2-9,14H,10-12H2,1H3/t14-/m1/s1.
What are the key properties of [2-(3-methoxyphenyl)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(3-methoxyphenyl)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 398.37 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyphenyl)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9004004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).