methyl 3-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-thiophen-2-ylpropanoate

C20H21BrN2O4S — CID 46581822

IUPACmethyl 3-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)C1CC(=O)N(c2ccc(Br)c(C)c2)C1)c1cccs1
InChIInChI=1S/C20H21BrN2O4S/c1-12-8-14(5-6-15(12)21)23-11-13(9-18(23)24)20(26)22-16(10-19(25)27-2)17-4-3-7-28-17/h3-8,13,16H,9-11H2,1-2H3,(H,22,26)
InChIKeyMMMQCESYUUQXOM-UHFFFAOYSA-N
MW465.37 g/mol
LogP3.59
Rot. Bonds6

About methyl 3-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-thiophen-2-ylpropanoate

methyl 3-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-thiophen-2-ylpropanoate (PubChem CID 46581822) has the molecular formula C20H21BrN2O4S and a molecular weight of 465.37 g/mol. Its IUPAC name is methyl 3-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-thiophen-2-ylpropanoate
PubChem CID46581822
Molecular FormulaC20H21BrN2O4S
Molecular Weight465.37 g/mol
Exact Mass464.04
IUPAC Namemethyl 3-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)C1CC(=O)N(c2ccc(Br)c(C)c2)C1)c1cccs1
InChIInChI=1S/C20H21BrN2O4S/c1-12-8-14(5-6-15(12)21)23-11-13(9-18(23)24)20(26)22-16(10-19(25)27-2)17-4-3-7-28-17/h3-8,13,16H,9-11H2,1-2H3,(H,22,26)
InChIKeyMMMQCESYUUQXOM-UHFFFAOYSA-N
XLogP3.59
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.37
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-thiophen-2-ylpropanoate with MolForge

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Related Compounds

methyl 3-[(1-cyclopentyl-5-oxopyrrolidine-3-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 86917257
1-(4-bromo-3-methylphenyl)-N-butan-2-yl-5-oxopyrrolidine-3-carboxamide
CID 113190392
methyl (2S)-2-[[(3S)-1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-phenylacetate
CID 52818112
(2R)-2-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119243981
(3R)-1-(4-bromo-3-methylphenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
CID 30838720
methyl 3-[[1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate
CID 55995448
ethyl N-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamate
CID 46581535
N-benzyl-1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55579173
methyl 2-[2-[[[(3S)-1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]imidazol-1-yl]acetate
CID 97068146
1-(4-bromo-3-methylphenyl)-5-oxo-N-[2-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 55673120
1-(4-bromo-3-methylphenyl)-N-[(2R)-2-(ethylamino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 120653013
(3S)-1-(4-bromo-3-methylphenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 25348516

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-thiophen-2-ylpropanoate (CID 46581822) is methyl 3-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-thiophen-2-ylpropanoate is COC(=O)CC(NC(=O)C1CC(=O)N(c2ccc(Br)c(C)c2)C1)c1cccs1.
What is the InChIKey of methyl 3-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-thiophen-2-ylpropanoate?
The InChIKey is MMMQCESYUUQXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O4S/c1-12-8-14(5-6-15(12)21)23-11-13(9-18(23)24)20(26)22-16(10-19(25)27-2)17-4-3-7-28-17/h3-8,13,16H,9-11H2,1-2H3,(H,22,26).
What are the key properties of methyl 3-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-thiophen-2-ylpropanoate?
methyl 3-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-thiophen-2-ylpropanoate has a molecular weight of 465.37 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 46581822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).