2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid

C17H21BrN2O5 — CID 141292234

IUPAC2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid
SMILESCCOC(=O)C(C)(NC(=O)C1CCCN1C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C17H21BrN2O5/c1-3-25-15(22)17(2,11-6-8-12(18)9-7-11)19-14(21)13-5-4-10-20(13)16(23)24/h6-9,13H,3-5,10H2,1-2H3,(H,19,21)(H,23,24)
InChIKeyQUEFMJWRJICFHU-UHFFFAOYSA-N
MW413.27 g/mol
LogP2.49
Rot. Bonds5

About 2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid

2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 141292234) has the molecular formula C17H21BrN2O5 and a molecular weight of 413.27 g/mol. Its IUPAC name is 2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID141292234
Molecular FormulaC17H21BrN2O5
Molecular Weight413.27 g/mol
Exact Mass412.06
IUPAC Name2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid
SMILESCCOC(=O)C(C)(NC(=O)C1CCCN1C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C17H21BrN2O5/c1-3-25-15(22)17(2,11-6-8-12(18)9-7-11)19-14(21)13-5-4-10-20(13)16(23)24/h6-9,13H,3-5,10H2,1-2H3,(H,19,21)(H,23,24)
InChIKeyQUEFMJWRJICFHU-UHFFFAOYSA-N
XLogP2.49
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-(4-bromophenyl)-2-((propan-2-yl)amino)acetate
CID 60786344
Ethyl 2-(4-bromo-2-fluorophenyl)-2-[4-(2-hydroxyethyl)-3-oxopiperazin-1-yl]acetate
CID 72111233
(2S)-2-[[(2S)-2-(4-bromophenyl)-5-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-1,1,1-trifluoropentan-2-yl]amino]-4-fluoro-4-methylpentanoic acid
CID 70908011
Methyl 2-(4-bromo-3-fluorophenyl)-2-(2,5-dioxoimidazolidin-1-yl)acetate
CID 171619386
Methyl 2-(4-bromo-2-fluorophenyl)-2-(2,5-dioxoimidazolidin-1-yl)acetate
CID 176825669
2-(4-bromophenyl)-N-(2-oxotetrahydrofuran-3-yl) acetamide
CID 145865425
ethyl (2R)-2-(4-bromophenyl)-2-pyrrolidin-1-ylacetate
CID 162420181
Methyl 2-(4-bromo-2-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetate
CID 54894659
Methyl 2-(4-bromophenyl)-2-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]acetate
CID 56202343
Methyl 2-(4-bromo-2-fluorophenyl)-2-[2-(diethylamino)ethylamino]acetate
CID 60994239
Ethyl 2-(4-bromo-2-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetate
CID 61002636
Ethyl 2-(3-bromo-4-fluorophenyl)-2-[2-(dimethylamino)ethylamino]propanoate
CID 62913155

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid (CID 141292234) is 2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid is CCOC(=O)C(C)(NC(=O)C1CCCN1C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is QUEFMJWRJICFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O5/c1-3-25-15(22)17(2,11-6-8-12(18)9-7-11)19-14(21)13-5-4-10-20(13)16(23)24/h6-9,13H,3-5,10H2,1-2H3,(H,19,21)(H,23,24).
What are the key properties of 2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid?
2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 413.27 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromophenyl)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 141292234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).