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

C19H18N2O5 — CID 9057321

IUPAC(2,3-dimethylphenyl) (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1cccc(OC(=O)[C@@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2)c1C
InChIInChI=1S/C19H18N2O5/c1-12-4-3-5-17(13(12)2)26-19(23)14-10-18(22)20(11-14)15-6-8-16(9-7-15)21(24)25/h3-9,14H,10-11H2,1-2H3/t14-/m1/s1
InChIKeyQJYQSKZDKFXRPQ-CQSZACIVSA-N
MW354.36 g/mol
LogP3.17
Rot. Bonds4

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

(2,3-dimethylphenyl) (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 9057321) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is (2,3-dimethylphenyl) (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(2,3-dimethylphenyl) (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID9057321
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name(2,3-dimethylphenyl) (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1cccc(OC(=O)[C@@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2)c1C
InChIInChI=1S/C19H18N2O5/c1-12-4-3-5-17(13(12)2)26-19(23)14-10-18(22)20(11-14)15-6-8-16(9-7-15)21(24)25/h3-9,14H,10-11H2,1-2H3/t14-/m1/s1
InChIKeyQJYQSKZDKFXRPQ-CQSZACIVSA-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

(4-nitrophenyl) 1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 42997291
(2,3-dimethylphenyl) (3R)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057575
(3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7144527
(4-nitrophenyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2872535
(2,3-dimethylphenyl) (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056958
(4-nitrophenyl)methyl (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1096995
[2-(3-methoxyphenyl)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004004
(2-methyl-5-nitrophenyl) 5-oxo-1-propan-2-ylpyrrolidine-3-carboxylate
CID 87004362
(4-nitrophenyl) (3R)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057519
[2-(4-nitrophenyl)-2-oxoethyl] (3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004040
[2-(2,3-dimethylanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9171760
(2-acetylphenyl) (3R)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057617

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylphenyl) (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (2,3-dimethylphenyl) (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate (CID 9057321) is (2,3-dimethylphenyl) (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (2,3-dimethylphenyl) (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (2,3-dimethylphenyl) (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate is Cc1cccc(OC(=O)[C@@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2)c1C.
What is the InChIKey of (2,3-dimethylphenyl) (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is QJYQSKZDKFXRPQ-CQSZACIVSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-12-4-3-5-17(13(12)2)26-19(23)14-10-18(22)20(11-14)15-6-8-16(9-7-15)21(24)25/h3-9,14H,10-11H2,1-2H3/t14-/m1/s1.
What are the key properties of (2,3-dimethylphenyl) (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
(2,3-dimethylphenyl) (3R)-1-(4-nitrophenyl)-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 (2,3-dimethylphenyl) (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9057321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).