1-(5-bromo-2-methylphenyl)-2-oxo-N-(1-phenylethyl)pyrrolidine-3-carboxamide

C20H21BrN2O2 — CID 46062567

IUPAC1-(5-bromo-2-methylphenyl)-2-oxo-N-(1-phenylethyl)pyrrolidine-3-carboxamide
SMILESCc1ccc(Br)cc1N1CCC(C(=O)NC(C)c2ccccc2)C1=O
InChIInChI=1S/C20H21BrN2O2/c1-13-8-9-16(21)12-18(13)23-11-10-17(20(23)25)19(24)22-14(2)15-6-4-3-5-7-15/h3-9,12,14,17H,10-11H2,1-2H3,(H,22,24)
InChIKeyCZISMVRYYHKZRD-UHFFFAOYSA-N
MW401.30 g/mol
LogP3.99
Rot. Bonds4

About 1-(5-bromo-2-methylphenyl)-2-oxo-N-(1-phenylethyl)pyrrolidine-3-carboxamide

1-(5-bromo-2-methylphenyl)-2-oxo-N-(1-phenylethyl)pyrrolidine-3-carboxamide (PubChem CID 46062567) has the molecular formula C20H21BrN2O2 and a molecular weight of 401.30 g/mol. Its IUPAC name is 1-(5-bromo-2-methylphenyl)-2-oxo-N-(1-phenylethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(5-bromo-2-methylphenyl)-2-oxo-N-(1-phenylethyl)pyrrolidine-3-carboxamide
PubChem CID46062567
Molecular FormulaC20H21BrN2O2
Molecular Weight401.30 g/mol
Exact Mass400.08
IUPAC Name1-(5-bromo-2-methylphenyl)-2-oxo-N-(1-phenylethyl)pyrrolidine-3-carboxamide
SMILESCc1ccc(Br)cc1N1CCC(C(=O)NC(C)c2ccccc2)C1=O
InChIInChI=1S/C20H21BrN2O2/c1-13-8-9-16(21)12-18(13)23-11-10-17(20(23)25)19(24)22-14(2)15-6-4-3-5-7-15/h3-9,12,14,17H,10-11H2,1-2H3,(H,22,24)
InChIKeyCZISMVRYYHKZRD-UHFFFAOYSA-N
XLogP3.99
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 53.99
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)-2-oxo-N-(1-phenylethyl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-(5-bromo-2-methylphenyl)-2-oxo-N-(1-phenylethyl)pyrrolidine-3-carboxamide (CID 46062567) is 1-(5-bromo-2-methylphenyl)-2-oxo-N-(1-phenylethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(5-bromo-2-methylphenyl)-2-oxo-N-(1-phenylethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(5-bromo-2-methylphenyl)-2-oxo-N-(1-phenylethyl)pyrrolidine-3-carboxamide is Cc1ccc(Br)cc1N1CCC(C(=O)NC(C)c2ccccc2)C1=O.
What is the InChIKey of 1-(5-bromo-2-methylphenyl)-2-oxo-N-(1-phenylethyl)pyrrolidine-3-carboxamide?
The InChIKey is CZISMVRYYHKZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O2/c1-13-8-9-16(21)12-18(13)23-11-10-17(20(23)25)19(24)22-14(2)15-6-4-3-5-7-15/h3-9,12,14,17H,10-11H2,1-2H3,(H,22,24).
What are the key properties of 1-(5-bromo-2-methylphenyl)-2-oxo-N-(1-phenylethyl)pyrrolidine-3-carboxamide?
1-(5-bromo-2-methylphenyl)-2-oxo-N-(1-phenylethyl)pyrrolidine-3-carboxamide has a molecular weight of 401.30 g/mol, XLogP of 3.99, 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)-2-oxo-N-(1-phenylethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 46062567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).