N-[(5-bromo-2-methoxyphenyl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide

C16H21BrN2O3 — CID 4060872

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide
SMILESCOc1ccc(Br)cc1CNC(=O)C1CCC(=O)N1C(C)C
InChIInChI=1S/C16H21BrN2O3/c1-10(2)19-13(5-7-15(19)20)16(21)18-9-11-8-12(17)4-6-14(11)22-3/h4,6,8,10,13H,5,7,9H2,1-3H3,(H,18,21)
InChIKeyXUXINLLDYXPULH-UHFFFAOYSA-N
MW369.26 g/mol
LogP2.47
Rot. Bonds5

About N-[(5-bromo-2-methoxyphenyl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide

N-[(5-bromo-2-methoxyphenyl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 4060872) has the molecular formula C16H21BrN2O3 and a molecular weight of 369.26 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide
PubChem CID4060872
Molecular FormulaC16H21BrN2O3
Molecular Weight369.26 g/mol
Exact Mass368.07
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide
SMILESCOc1ccc(Br)cc1CNC(=O)C1CCC(=O)N1C(C)C
InChIInChI=1S/C16H21BrN2O3/c1-10(2)19-13(5-7-15(19)20)16(21)18-9-11-8-12(17)4-6-14(11)22-3/h4,6,8,10,13H,5,7,9H2,1-3H3,(H,18,21)
InChIKeyXUXINLLDYXPULH-UHFFFAOYSA-N
XLogP2.47
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide (CID 4060872) is N-[(5-bromo-2-methoxyphenyl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide is COc1ccc(Br)cc1CNC(=O)C1CCC(=O)N1C(C)C.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide?
The InChIKey is XUXINLLDYXPULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O3/c1-10(2)19-13(5-7-15(19)20)16(21)18-9-11-8-12(17)4-6-14(11)22-3/h4,6,8,10,13H,5,7,9H2,1-3H3,(H,18,21).
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide?
N-[(5-bromo-2-methoxyphenyl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 369.26 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxyphenyl)methyl]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 4060872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).