methyl 1-(3-bromo-4-morpholin-4-ylphenyl)-5-oxopyrrolidine-3-carboxylate

C16H19BrN2O4 — CID 50878841

IUPACmethyl 1-(3-bromo-4-morpholin-4-ylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2ccc(N3CCOCC3)c(Br)c2)C1
InChIInChI=1S/C16H19BrN2O4/c1-22-16(21)11-8-15(20)19(10-11)12-2-3-14(13(17)9-12)18-4-6-23-7-5-18/h2-3,9,11H,4-8,10H2,1H3
InChIKeyACSPMOJRSRTTTI-UHFFFAOYSA-N
MW383.24 g/mol
LogP1.81
Rot. Bonds3

About methyl 1-(3-bromo-4-morpholin-4-ylphenyl)-5-oxopyrrolidine-3-carboxylate

methyl 1-(3-bromo-4-morpholin-4-ylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 50878841) has the molecular formula C16H19BrN2O4 and a molecular weight of 383.24 g/mol. Its IUPAC name is methyl 1-(3-bromo-4-morpholin-4-ylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-bromo-4-morpholin-4-ylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID50878841
Molecular FormulaC16H19BrN2O4
Molecular Weight383.24 g/mol
Exact Mass382.05
IUPAC Namemethyl 1-(3-bromo-4-morpholin-4-ylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2ccc(N3CCOCC3)c(Br)c2)C1
InChIInChI=1S/C16H19BrN2O4/c1-22-16(21)11-8-15(20)19(10-11)12-2-3-14(13(17)9-12)18-4-6-23-7-5-18/h2-3,9,11H,4-8,10H2,1H3
InChIKeyACSPMOJRSRTTTI-UHFFFAOYSA-N
XLogP1.81
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.24
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze methyl 1-(3-bromo-4-morpholin-4-ylphenyl)-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

methyl 1-(2-morpholin-4-ylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50878785
methyl (3S)-1-[4-[(4R)-4-methoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076246
methyl 1-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 50879666
methyl (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 94077453
methyl (3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 804856
2-chloro-5-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168694649
1-(3-bromo-4-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690766
methyl 5-oxo-1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrolidine-3-carboxylate
CID 168695288
methyl 1-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 50896105
methyl 1-(4-bromo-3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694777
dimethyl 3-(3-bromo-4-morpholin-4-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632871
methyl (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 758329

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-bromo-4-morpholin-4-ylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(3-bromo-4-morpholin-4-ylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 50878841) is methyl 1-(3-bromo-4-morpholin-4-ylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(3-bromo-4-morpholin-4-ylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(3-bromo-4-morpholin-4-ylphenyl)-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2ccc(N3CCOCC3)c(Br)c2)C1.
What is the InChIKey of methyl 1-(3-bromo-4-morpholin-4-ylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is ACSPMOJRSRTTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O4/c1-22-16(21)11-8-15(20)19(10-11)12-2-3-14(13(17)9-12)18-4-6-23-7-5-18/h2-3,9,11H,4-8,10H2,1H3.
What are the key properties of methyl 1-(3-bromo-4-morpholin-4-ylphenyl)-5-oxopyrrolidine-3-carboxylate?
methyl 1-(3-bromo-4-morpholin-4-ylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 383.24 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-bromo-4-morpholin-4-ylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 50878841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).