methyl 6-[[1-(4-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]hexanoate

C18H23BrN2O4 — CID 42884055

IUPACmethyl 6-[[1-(4-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)C1CC(=O)N(c2ccc(Br)cc2)C1
InChIInChI=1S/C18H23BrN2O4/c1-25-17(23)5-3-2-4-10-20-18(24)13-11-16(22)21(12-13)15-8-6-14(19)7-9-15/h6-9,13H,2-5,10-12H2,1H3,(H,20,24)
InChIKeyOIYQYWAOQNBGND-UHFFFAOYSA-N
MW411.30 g/mol
LogP2.65
Rot. Bonds8

About methyl 6-[[1-(4-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]hexanoate

methyl 6-[[1-(4-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]hexanoate (PubChem CID 42884055) has the molecular formula C18H23BrN2O4 and a molecular weight of 411.30 g/mol. Its IUPAC name is methyl 6-[[1-(4-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[1-(4-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]hexanoate
PubChem CID42884055
Molecular FormulaC18H23BrN2O4
Molecular Weight411.30 g/mol
Exact Mass410.08
IUPAC Namemethyl 6-[[1-(4-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)C1CC(=O)N(c2ccc(Br)cc2)C1
InChIInChI=1S/C18H23BrN2O4/c1-25-17(23)5-3-2-4-10-20-18(24)13-11-16(22)21(12-13)15-8-6-14(19)7-9-15/h6-9,13H,2-5,10-12H2,1H3,(H,20,24)
InChIKeyOIYQYWAOQNBGND-UHFFFAOYSA-N
XLogP2.65
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 6-[[1-(4-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]hexanoate with MolForge

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Related Compounds

1-(4-bromophenyl)-N-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 113188043
(3S)-1-(4-bromophenyl)-N-(3-ethoxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 25473658
1-(4-bromophenyl)-N-[3-(dimethylamino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 113188046
1-(4-bromophenyl)-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide
CID 3373774
6-[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]hexanoic acid
CID 108793604
1-(4-methylphenyl)-N-octyl-5-oxopyrrolidine-3-carboxamide
CID 108793622
5-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]pentanoic acid
CID 119234133
5-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]pentanoic acid
CID 119234476
1-(4-fluorophenyl)-N-heptyl-5-oxopyrrolidine-3-carboxamide
CID 17310603
N-[3-(2-methoxyethoxy)propyl]-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 134029726
N-hexyl-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 17080521
N-(3-aminopropyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108785660

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[1-(4-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]hexanoate?
The IUPAC name of methyl 6-[[1-(4-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]hexanoate (CID 42884055) is methyl 6-[[1-(4-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[1-(4-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]hexanoate?
The canonical SMILES for methyl 6-[[1-(4-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]hexanoate is COC(=O)CCCCCNC(=O)C1CC(=O)N(c2ccc(Br)cc2)C1.
What is the InChIKey of methyl 6-[[1-(4-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]hexanoate?
The InChIKey is OIYQYWAOQNBGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O4/c1-25-17(23)5-3-2-4-10-20-18(24)13-11-16(22)21(12-13)15-8-6-14(19)7-9-15/h6-9,13H,2-5,10-12H2,1H3,(H,20,24).
What are the key properties of methyl 6-[[1-(4-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]hexanoate?
methyl 6-[[1-(4-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]hexanoate has a molecular weight of 411.30 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[1-(4-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]hexanoate is sourced from PubChem (CID 42884055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).