methyl 3-[[1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate

C21H20BrFN2O4 — CID 55995448

IUPACmethyl 3-[[1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)C1CC(=O)N(c2cccc(Br)c2)C1)c1ccc(F)cc1
InChIInChI=1S/C21H20BrFN2O4/c1-29-20(27)11-18(13-5-7-16(23)8-6-13)24-21(28)14-9-19(26)25(12-14)17-4-2-3-15(22)10-17/h2-8,10,14,18H,9,11-12H2,1H3,(H,24,28)
InChIKeyHOFWYQQABDZFGX-UHFFFAOYSA-N
MW463.30 g/mol
LogP3.36
Rot. Bonds6

About methyl 3-[[1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate

methyl 3-[[1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate (PubChem CID 55995448) has the molecular formula C21H20BrFN2O4 and a molecular weight of 463.30 g/mol. Its IUPAC name is methyl 3-[[1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[[1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate
PubChem CID55995448
Molecular FormulaC21H20BrFN2O4
Molecular Weight463.30 g/mol
Exact Mass462.06
IUPAC Namemethyl 3-[[1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)C1CC(=O)N(c2cccc(Br)c2)C1)c1ccc(F)cc1
InChIInChI=1S/C21H20BrFN2O4/c1-29-20(27)11-18(13-5-7-16(23)8-6-13)24-21(28)14-9-19(26)25(12-14)17-4-2-3-15(22)10-17/h2-8,10,14,18H,9,11-12H2,1H3,(H,24,28)
InChIKeyHOFWYQQABDZFGX-UHFFFAOYSA-N
XLogP3.36
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.30
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate
CID 55995689
(3S)-1-(3-bromophenyl)-N'-(4-fluorophenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 52501833
1-(3-bromophenyl)-5-oxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-3-carboxamide
CID 43058804
methyl 3-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-thiophen-2-ylpropanoate
CID 46581822
1-(3-bromophenyl)-5-oxo-N-prop-2-ynylpyrrolidine-3-carboxamide
CID 46581216
1-(3-bromophenyl)-N-(2-fluoroethyl)-5-oxopyrrolidine-3-carboxamide
CID 119037342
1-(3-bromophenyl)-5-oxo-N-propylpyrrolidine-3-carboxamide
CID 84503378
1-(3-bromophenyl)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 51125694
N-(1-amino-2,3-dimethylbutan-2-yl)-1-(3-bromophenyl)-5-oxopyrrolidine-3-carboxamide
CID 119608316
(3S)-3-(4-fluorophenyl)-3-[[(3R)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]propanoic acid
CID 124681537
N-(4-acetamidophenyl)-1-(3-bromophenyl)-5-oxopyrrolidine-3-carboxamide
CID 55578437
N-(1-amino-2-cyclopropylpropan-2-yl)-1-(3-bromophenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119575241

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate?
The IUPAC name of methyl 3-[[1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate (CID 55995448) is methyl 3-[[1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for methyl 3-[[1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate?
The canonical SMILES for methyl 3-[[1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate is COC(=O)CC(NC(=O)C1CC(=O)N(c2cccc(Br)c2)C1)c1ccc(F)cc1.
What is the InChIKey of methyl 3-[[1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate?
The InChIKey is HOFWYQQABDZFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrFN2O4/c1-29-20(27)11-18(13-5-7-16(23)8-6-13)24-21(28)14-9-19(26)25(12-14)17-4-2-3-15(22)10-17/h2-8,10,14,18H,9,11-12H2,1H3,(H,24,28).
What are the key properties of methyl 3-[[1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate?
methyl 3-[[1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate has a molecular weight of 463.30 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 55995448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).