methyl 2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoate

C18H23BrN2O4 — CID 55871218

IUPACmethyl 2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)C1CCN(c2cccc(Br)c2)C1=O
InChIInChI=1S/C18H23BrN2O4/c1-11(2)9-15(18(24)25-3)20-16(22)14-7-8-21(17(14)23)13-6-4-5-12(19)10-13/h4-6,10-11,14-15H,7-9H2,1-3H3,(H,20,22)
InChIKeyIZBOBSHVEJHKKV-UHFFFAOYSA-N
MW411.30 g/mol
LogP2.51
Rot. Bonds6

About methyl 2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoate

methyl 2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoate (PubChem CID 55871218) has the molecular formula C18H23BrN2O4 and a molecular weight of 411.30 g/mol. Its IUPAC name is methyl 2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoate
PubChem CID55871218
Molecular FormulaC18H23BrN2O4
Molecular Weight411.30 g/mol
Exact Mass410.08
IUPAC Namemethyl 2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)C1CCN(c2cccc(Br)c2)C1=O
InChIInChI=1S/C18H23BrN2O4/c1-11(2)9-15(18(24)25-3)20-16(22)14-7-8-21(17(14)23)13-6-4-5-12(19)10-13/h4-6,10-11,14-15H,7-9H2,1-3H3,(H,20,22)
InChIKeyIZBOBSHVEJHKKV-UHFFFAOYSA-N
XLogP2.51
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 52.51
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

(2R)-2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid
CID 119364643
2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119349115
N-(3-amino-2-methylpropyl)-1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxamide
CID 119996993
N-(2-amino-1-cyclopropylethyl)-1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119614281
1-(3-bromophenyl)-N-[1-(4-methoxyphenyl)propyl]-2-oxopyrrolidine-3-carboxamide
CID 55876146
methyl 3-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-3-(2-chlorophenyl)propanoate
CID 55871741
1-(3-bromophenyl)-N-[2-(methylamino)ethyl]-2-oxopyrrolidine-3-carboxamide
CID 119501260
methyl 2-[[1-[(3-bromophenyl)methyl]piperidine-4-carbonyl]amino]-4-methylpentanoate
CID 4661436
N-(3-aminopropyl)-1-(3-bromophenyl)-2-oxopyrrolidine-3-carboxamide
CID 119406084
(3S)-N-[(2R)-butan-2-yl]-1-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxamide
CID 93330707
(3R)-1-(3-bromophenyl)-N-[(1S)-3-(methylamino)-3-oxo-1-phenylpropyl]-2-oxopyrrolidine-3-carboxamide
CID 100647443
(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 2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoate (CID 55871218) is methyl 2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)C1CCN(c2cccc(Br)c2)C1=O.
What is the InChIKey of methyl 2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoate?
The InChIKey is IZBOBSHVEJHKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O4/c1-11(2)9-15(18(24)25-3)20-16(22)14-7-8-21(17(14)23)13-6-4-5-12(19)10-13/h4-6,10-11,14-15H,7-9H2,1-3H3,(H,20,22).
What are the key properties of methyl 2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoate?
methyl 2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoate has a molecular weight of 411.30 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoate is sourced from PubChem (CID 55871218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).