1-(5-bromo-2-methylphenyl)-N-butan-2-yl-2-oxopyrrolidine-3-carboxamide

C16H21BrN2O2 — CID 46062564

IUPAC1-(5-bromo-2-methylphenyl)-N-butan-2-yl-2-oxopyrrolidine-3-carboxamide
SMILESCCC(C)NC(=O)C1CCN(c2cc(Br)ccc2C)C1=O
InChIInChI=1S/C16H21BrN2O2/c1-4-11(3)18-15(20)13-7-8-19(16(13)21)14-9-12(17)6-5-10(14)2/h5-6,9,11,13H,4,7-8H2,1-3H3,(H,18,20)
InChIKeyXRLGBNHFDVKKNI-UHFFFAOYSA-N
MW353.26 g/mol
LogP3.03
Rot. Bonds4

About 1-(5-bromo-2-methylphenyl)-N-butan-2-yl-2-oxopyrrolidine-3-carboxamide

1-(5-bromo-2-methylphenyl)-N-butan-2-yl-2-oxopyrrolidine-3-carboxamide (PubChem CID 46062564) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is 1-(5-bromo-2-methylphenyl)-N-butan-2-yl-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(5-bromo-2-methylphenyl)-N-butan-2-yl-2-oxopyrrolidine-3-carboxamide
PubChem CID46062564
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Name1-(5-bromo-2-methylphenyl)-N-butan-2-yl-2-oxopyrrolidine-3-carboxamide
SMILESCCC(C)NC(=O)C1CCN(c2cc(Br)ccc2C)C1=O
InChIInChI=1S/C16H21BrN2O2/c1-4-11(3)18-15(20)13-7-8-19(16(13)21)14-9-12(17)6-5-10(14)2/h5-6,9,11,13H,4,7-8H2,1-3H3,(H,18,20)
InChIKeyXRLGBNHFDVKKNI-UHFFFAOYSA-N
XLogP3.03
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylphenyl)-N-butan-2-yl-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(5-bromo-2-methylphenyl)-N-butan-2-yl-2-oxopyrrolidine-3-carboxamide (CID 46062564) is 1-(5-bromo-2-methylphenyl)-N-butan-2-yl-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(5-bromo-2-methylphenyl)-N-butan-2-yl-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(5-bromo-2-methylphenyl)-N-butan-2-yl-2-oxopyrrolidine-3-carboxamide is CCC(C)NC(=O)C1CCN(c2cc(Br)ccc2C)C1=O.
What is the InChIKey of 1-(5-bromo-2-methylphenyl)-N-butan-2-yl-2-oxopyrrolidine-3-carboxamide?
The InChIKey is XRLGBNHFDVKKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c1-4-11(3)18-15(20)13-7-8-19(16(13)21)14-9-12(17)6-5-10(14)2/h5-6,9,11,13H,4,7-8H2,1-3H3,(H,18,20).
What are the key properties of 1-(5-bromo-2-methylphenyl)-N-butan-2-yl-2-oxopyrrolidine-3-carboxamide?
1-(5-bromo-2-methylphenyl)-N-butan-2-yl-2-oxopyrrolidine-3-carboxamide has a molecular weight of 353.26 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methylphenyl)-N-butan-2-yl-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 46062564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).