(4-nitrophenyl) 1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate

C19H18N2O5 — CID 42997291

IUPAC(4-nitrophenyl) 1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1cccc(N2CC(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2=O)c1C
InChIInChI=1S/C19H18N2O5/c1-12-4-3-5-17(13(12)2)20-11-14(10-18(20)22)19(23)26-16-8-6-15(7-9-16)21(24)25/h3-9,14H,10-11H2,1-2H3
InChIKeyOVVURTMBVRYDBM-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.17
Rot. Bonds4

About (4-nitrophenyl) 1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate

(4-nitrophenyl) 1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 42997291) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is (4-nitrophenyl) 1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID42997291
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name(4-nitrophenyl) 1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1cccc(N2CC(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2=O)c1C
InChIInChI=1S/C19H18N2O5/c1-12-4-3-5-17(13(12)2)20-11-14(10-18(20)22)19(23)26-16-8-6-15(7-9-16)21(24)25/h3-9,14H,10-11H2,1-2H3
InChIKeyOVVURTMBVRYDBM-UHFFFAOYSA-N
XLogP3.17
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.17
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,3-dimethylphenyl) (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057321
(4-nitrophenyl) (3R)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057519
1,3-benzodioxol-5-yl (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7741524
(4-phenylphenyl) (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057474
(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 673097
(1,3,5-trimethylpyrazol-4-yl) 1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 91643347
ethyl (3S)-1-(2-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94076207
(3,4-dimethylphenyl) (3R)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 973275
(4-acetylphenyl) (3S)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057676
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 30016058
(2,3-dimethylphenyl) (3R)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057575
[2-(3-nitrophenyl)-2-oxoethyl] (3R)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004100

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (4-nitrophenyl) 1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 42997291) is (4-nitrophenyl) 1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (4-nitrophenyl) 1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is Cc1cccc(N2CC(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2=O)c1C.
What is the InChIKey of (4-nitrophenyl) 1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is OVVURTMBVRYDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-12-4-3-5-17(13(12)2)20-11-14(10-18(20)22)19(23)26-16-8-6-15(7-9-16)21(24)25/h3-9,14H,10-11H2,1-2H3.
What are the key properties of (4-nitrophenyl) 1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
(4-nitrophenyl) 1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 354.36 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 42997291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).