methyl 3-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-3-(2-chlorophenyl)propanoate

C21H20BrClN2O4 — CID 55871741

IUPACmethyl 3-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-3-(2-chlorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)C1CCN(c2cccc(Br)c2)C1=O)c1ccccc1Cl
InChIInChI=1S/C21H20BrClN2O4/c1-29-19(26)12-18(15-7-2-3-8-17(15)23)24-20(27)16-9-10-25(21(16)28)14-6-4-5-13(22)11-14/h2-8,11,16,18H,9-10,12H2,1H3,(H,24,27)
InChIKeyADBOUHUZMRHMER-UHFFFAOYSA-N
MW479.76 g/mol
LogP3.88
Rot. Bonds6

About methyl 3-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-3-(2-chlorophenyl)propanoate

methyl 3-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-3-(2-chlorophenyl)propanoate (PubChem CID 55871741) has the molecular formula C21H20BrClN2O4 and a molecular weight of 479.76 g/mol. Its IUPAC name is methyl 3-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-3-(2-chlorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-3-(2-chlorophenyl)propanoate
PubChem CID55871741
Molecular FormulaC21H20BrClN2O4
Molecular Weight479.76 g/mol
Exact Mass478.03
IUPAC Namemethyl 3-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-3-(2-chlorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)C1CCN(c2cccc(Br)c2)C1=O)c1ccccc1Cl
InChIInChI=1S/C21H20BrClN2O4/c1-29-19(26)12-18(15-7-2-3-8-17(15)23)24-20(27)16-9-10-25(21(16)28)14-6-4-5-13(22)11-14/h2-8,11,16,18H,9-10,12H2,1H3,(H,24,27)
InChIKeyADBOUHUZMRHMER-UHFFFAOYSA-N
XLogP3.88
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.76
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(3-bromophenyl)-N-[(1S)-3-(methylamino)-3-oxo-1-phenylpropyl]-2-oxopyrrolidine-3-carboxamide
CID 100647443
1-(3-bromophenyl)-N-[1-(4-methoxyphenyl)propyl]-2-oxopyrrolidine-3-carboxamide
CID 55876146
methyl 2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoate
CID 55871218
2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119349115
N-(2-amino-1-cyclopropylethyl)-1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119614281
(2R)-2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid
CID 119364643
1-(3-bromophenyl)-N-[2-(methylamino)ethyl]-2-oxopyrrolidine-3-carboxamide
CID 119501260
1-(3-bromophenyl)-N-(4-ethylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 55826690
methyl (3S)-3-(2-chlorophenyl)-3-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]propanoate
CID 38590811
methyl 3-[[1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate
CID 55995448
N-(3-amino-2-methylpropyl)-1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxamide
CID 119996993
(3R)-1-(3-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 52533801

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-3-(2-chlorophenyl)propanoate?
The IUPAC name of methyl 3-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-3-(2-chlorophenyl)propanoate (CID 55871741) is methyl 3-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-3-(2-chlorophenyl)propanoate.
What is the SMILES notation for methyl 3-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-3-(2-chlorophenyl)propanoate?
The canonical SMILES for methyl 3-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-3-(2-chlorophenyl)propanoate is COC(=O)CC(NC(=O)C1CCN(c2cccc(Br)c2)C1=O)c1ccccc1Cl.
What is the InChIKey of methyl 3-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-3-(2-chlorophenyl)propanoate?
The InChIKey is ADBOUHUZMRHMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrClN2O4/c1-29-19(26)12-18(15-7-2-3-8-17(15)23)24-20(27)16-9-10-25(21(16)28)14-6-4-5-13(22)11-14/h2-8,11,16,18H,9-10,12H2,1H3,(H,24,27).
What are the key properties of methyl 3-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-3-(2-chlorophenyl)propanoate?
methyl 3-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-3-(2-chlorophenyl)propanoate has a molecular weight of 479.76 g/mol, XLogP of 3.88, 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)-2-oxopyrrolidine-3-carbonyl]amino]-3-(2-chlorophenyl)propanoate is sourced from PubChem (CID 55871741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).