(2,6-dimethylphenyl) (3R)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate

C19H18ClNO3 — CID 9057061

IUPAC(2,6-dimethylphenyl) (3R)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1cccc(C)c1OC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1
InChIInChI=1S/C19H18ClNO3/c1-12-5-3-6-13(2)18(12)24-19(23)14-9-17(22)21(11-14)16-8-4-7-15(20)10-16/h3-8,10,14H,9,11H2,1-2H3/t14-/m1/s1
InChIKeyWVYYTFVFRULPCO-CQSZACIVSA-N
MW343.81 g/mol
LogP3.92
Rot. Bonds3

About (2,6-dimethylphenyl) (3R)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate

(2,6-dimethylphenyl) (3R)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 9057061) has the molecular formula C19H18ClNO3 and a molecular weight of 343.81 g/mol. Its IUPAC name is (2,6-dimethylphenyl) (3R)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) (3R)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID9057061
Molecular FormulaC19H18ClNO3
Molecular Weight343.81 g/mol
Exact Mass343.10
IUPAC Name(2,6-dimethylphenyl) (3R)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1cccc(C)c1OC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1
InChIInChI=1S/C19H18ClNO3/c1-12-5-3-6-13(2)18(12)24-19(23)14-9-17(22)21(11-14)16-8-4-7-15(20)10-16/h3-8,10,14H,9,11H2,1-2H3/t14-/m1/s1
InChIKeyWVYYTFVFRULPCO-CQSZACIVSA-N
XLogP3.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-chlorophenyl) (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057050
(2,5-dimethylphenyl) (3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057232
1-(3-chlorophenyl)-N-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46585581
[2-[(2R)-butan-2-yl]phenyl] (3R)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057055
(4-cyano-2-methoxyphenyl) 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 43059595
2,2,2-trifluoroethyl 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 71572693
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 38112813
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 55583631
1-(3-chlorophenyl)-5-oxo-N-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
CID 17322003
(2-chlorophenyl) (3R)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056891
(3,4-dimethylphenyl) (3R)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056903
(2,5-dimethylphenyl) (3R)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056899

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) (3R)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (2,6-dimethylphenyl) (3R)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate (CID 9057061) is (2,6-dimethylphenyl) (3R)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (2,6-dimethylphenyl) (3R)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (2,6-dimethylphenyl) (3R)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate is Cc1cccc(C)c1OC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1.
What is the InChIKey of (2,6-dimethylphenyl) (3R)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is WVYYTFVFRULPCO-CQSZACIVSA-N. The full InChI is InChI=1S/C19H18ClNO3/c1-12-5-3-6-13(2)18(12)24-19(23)14-9-17(22)21(11-14)16-8-4-7-15(20)10-16/h3-8,10,14H,9,11H2,1-2H3/t14-/m1/s1.
What are the key properties of (2,6-dimethylphenyl) (3R)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
(2,6-dimethylphenyl) (3R)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 343.81 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) (3R)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9057061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).