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

C19H18BrNO3 — CID 9057289

IUPAC(4-bromophenyl) (3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(Br)cc3)CC2=O)c1
InChIInChI=1S/C19H18BrNO3/c1-12-7-13(2)9-16(8-12)21-11-14(10-18(21)22)19(23)24-17-5-3-15(20)4-6-17/h3-9,14H,10-11H2,1-2H3/t14-/m1/s1
InChIKeyYADPIFYCJFONFJ-CQSZACIVSA-N
MW388.26 g/mol
LogP4.02
Rot. Bonds3

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

(4-bromophenyl) (3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 9057289) has the molecular formula C19H18BrNO3 and a molecular weight of 388.26 g/mol. Its IUPAC name is (4-bromophenyl) (3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(4-bromophenyl) (3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID9057289
Molecular FormulaC19H18BrNO3
Molecular Weight388.26 g/mol
Exact Mass387.05
IUPAC Name(4-bromophenyl) (3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(Br)cc3)CC2=O)c1
InChIInChI=1S/C19H18BrNO3/c1-12-7-13(2)9-16(8-12)21-11-14(10-18(21)22)19(23)24-17-5-3-15(20)4-6-17/h3-9,14H,10-11H2,1-2H3/t14-/m1/s1
InChIKeyYADPIFYCJFONFJ-CQSZACIVSA-N
XLogP4.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.26
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-bromophenyl) (3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3,5-dimethylphenyl) (3R)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056985
(4-bromophenyl) (3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056880
[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 6559718
[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 27736634
(3,5-dimethylphenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7451631
(2-acetylphenyl) (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057308
(4-methoxyphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057140
ethyl (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075693
(4-tert-butylphenyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 5138489
(4-bromophenyl) (3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057570
(4-methoxycarbonylphenyl) 1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2960914
(4-formylphenyl) (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056824

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) (3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (4-bromophenyl) (3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 9057289) is (4-bromophenyl) (3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (4-bromophenyl) (3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (4-bromophenyl) (3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is Cc1cc(C)cc(N2C[C@H](C(=O)Oc3ccc(Br)cc3)CC2=O)c1.
What is the InChIKey of (4-bromophenyl) (3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is YADPIFYCJFONFJ-CQSZACIVSA-N. The full InChI is InChI=1S/C19H18BrNO3/c1-12-7-13(2)9-16(8-12)21-11-14(10-18(21)22)19(23)24-17-5-3-15(20)4-6-17/h3-9,14H,10-11H2,1-2H3/t14-/m1/s1.
What are the key properties of (4-bromophenyl) (3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
(4-bromophenyl) (3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 388.26 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) (3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9057289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).