(4-nitrophenyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate

C19H18N2O5 — CID 2872535

IUPAC(4-nitrophenyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(N2CC(C(=O)OCc3ccc([N+](=O)[O-])cc3)CC2=O)cc1
InChIInChI=1S/C19H18N2O5/c1-13-2-6-16(7-3-13)20-11-15(10-18(20)22)19(23)26-12-14-4-8-17(9-5-14)21(24)25/h2-9,15H,10-12H2,1H3
InChIKeyFRKXMKOEGOYXQT-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.00
Rot. Bonds5

About (4-nitrophenyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate

(4-nitrophenyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 2872535) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID2872535
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name(4-nitrophenyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(N2CC(C(=O)OCc3ccc([N+](=O)[O-])cc3)CC2=O)cc1
InChIInChI=1S/C19H18N2O5/c1-13-2-6-16(7-3-13)20-11-15(10-18(20)22)19(23)26-12-14-4-8-17(9-5-14)21(24)25/h2-9,15H,10-12H2,1H3
InChIKeyFRKXMKOEGOYXQT-UHFFFAOYSA-N
XLogP3.00
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.00
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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Related Compounds

(4-nitrophenyl)methyl (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1096995
(4-nitrophenyl)methyl (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634494
[2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 40877909
[2-(3-nitrophenyl)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3839056
[2-(2,5-dimethylanilino)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9169640
(4-bromophenyl)methyl (3S)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 41137506
(6-chloro-3-pyridinyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 47021839
(3-fluoro-4-methoxyphenyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55325705
(3-chlorophenyl)methyl (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 952069
(3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7144527
N-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-2-(4-nitrophenyl)acetamide
CID 7255046
[2-(2-acetylhydrazinyl)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524368

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 2872535) is (4-nitrophenyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is Cc1ccc(N2CC(C(=O)OCc3ccc([N+](=O)[O-])cc3)CC2=O)cc1.
What is the InChIKey of (4-nitrophenyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is FRKXMKOEGOYXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-13-2-6-16(7-3-13)20-11-15(10-18(20)22)19(23)26-12-14-4-8-17(9-5-14)21(24)25/h2-9,15H,10-12H2,1H3.
What are the key properties of (4-nitrophenyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
(4-nitrophenyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 354.36 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 2872535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).