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

C19H18BrNO3 — CID 9056985

IUPAC(3,5-dimethylphenyl) (3R)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1cc(C)cc(OC(=O)[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2)c1
InChIInChI=1S/C19H18BrNO3/c1-12-7-13(2)9-17(8-12)24-19(23)14-10-18(22)21(11-14)16-5-3-15(20)4-6-16/h3-9,14H,10-11H2,1-2H3/t14-/m1/s1
InChIKeyCXRXUZUGJCHLLQ-CQSZACIVSA-N
MW388.26 g/mol
LogP4.02
Rot. Bonds3

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

(3,5-dimethylphenyl) (3R)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 9056985) has the molecular formula C19H18BrNO3 and a molecular weight of 388.26 g/mol. Its IUPAC name is (3,5-dimethylphenyl) (3R)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) (3R)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID9056985
Molecular FormulaC19H18BrNO3
Molecular Weight388.26 g/mol
Exact Mass387.05
IUPAC Name(3,5-dimethylphenyl) (3R)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1cc(C)cc(OC(=O)[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2)c1
InChIInChI=1S/C19H18BrNO3/c1-12-7-13(2)9-17(8-12)24-19(23)14-10-18(22)21(11-14)16-5-3-15(20)4-6-16/h3-9,14H,10-11H2,1-2H3/t14-/m1/s1
InChIKeyCXRXUZUGJCHLLQ-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'}

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Related Compounds

(4-bromophenyl) (3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057289
(3,5-dimethylphenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7451631
(4-bromophenyl) (3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056880
(3,5-dimethylphenyl) (3S)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057422
(4-methoxyphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057140
(4-tert-butylphenyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 5138489
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate
CID 97012161
(4-formylphenyl) (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056824
(4-ethylphenyl) (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1218876
[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
(3,4-dimethylphenyl) (3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057122

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) (3R)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (3,5-dimethylphenyl) (3R)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate (CID 9056985) is (3,5-dimethylphenyl) (3R)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (3,5-dimethylphenyl) (3R)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (3,5-dimethylphenyl) (3R)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate is Cc1cc(C)cc(OC(=O)[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2)c1.
What is the InChIKey of (3,5-dimethylphenyl) (3R)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is CXRXUZUGJCHLLQ-CQSZACIVSA-N. The full InChI is InChI=1S/C19H18BrNO3/c1-12-7-13(2)9-17(8-12)24-19(23)14-10-18(22)21(11-14)16-5-3-15(20)4-6-16/h3-9,14H,10-11H2,1-2H3/t14-/m1/s1.
What are the key properties of (3,5-dimethylphenyl) (3R)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate?
(3,5-dimethylphenyl) (3R)-1-(4-bromophenyl)-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 (3,5-dimethylphenyl) (3R)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9056985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).