4-amino-5-(3-bromo-4-chlorophenyl)-1-tert-butylpyrrolidin-2-one

C14H18BrClN2O — CID 83240847

IUPAC4-amino-5-(3-bromo-4-chlorophenyl)-1-tert-butylpyrrolidin-2-one
SMILESCC(C)(C)N1C(=O)CC(N)C1c1ccc(Cl)c(Br)c1
InChIInChI=1S/C14H18BrClN2O/c1-14(2,3)18-12(19)7-11(17)13(18)8-4-5-10(16)9(15)6-8/h4-6,11,13H,7,17H2,1-3H3
InChIKeyLUMACCHZWMCANI-UHFFFAOYSA-N
MW345.67 g/mol
LogP3.50
Rot. Bonds1

About 4-amino-5-(3-bromo-4-chlorophenyl)-1-tert-butylpyrrolidin-2-one

4-amino-5-(3-bromo-4-chlorophenyl)-1-tert-butylpyrrolidin-2-one (PubChem CID 83240847) has the molecular formula C14H18BrClN2O and a molecular weight of 345.67 g/mol. Its IUPAC name is 4-amino-5-(3-bromo-4-chlorophenyl)-1-tert-butylpyrrolidin-2-one.

Molecular Properties

Compound Name4-amino-5-(3-bromo-4-chlorophenyl)-1-tert-butylpyrrolidin-2-one
PubChem CID83240847
Molecular FormulaC14H18BrClN2O
Molecular Weight345.67 g/mol
Exact Mass344.03
IUPAC Name4-amino-5-(3-bromo-4-chlorophenyl)-1-tert-butylpyrrolidin-2-one
SMILESCC(C)(C)N1C(=O)CC(N)C1c1ccc(Cl)c(Br)c1
InChIInChI=1S/C14H18BrClN2O/c1-14(2,3)18-12(19)7-11(17)13(18)8-4-5-10(16)9(15)6-8/h4-6,11,13H,7,17H2,1-3H3
InChIKeyLUMACCHZWMCANI-UHFFFAOYSA-N
XLogP3.50
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.67
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(3-bromo-4-chlorophenyl)-1-tert-butylpyrrolidin-2-one?
The IUPAC name of 4-amino-5-(3-bromo-4-chlorophenyl)-1-tert-butylpyrrolidin-2-one (CID 83240847) is 4-amino-5-(3-bromo-4-chlorophenyl)-1-tert-butylpyrrolidin-2-one.
What is the SMILES notation for 4-amino-5-(3-bromo-4-chlorophenyl)-1-tert-butylpyrrolidin-2-one?
The canonical SMILES for 4-amino-5-(3-bromo-4-chlorophenyl)-1-tert-butylpyrrolidin-2-one is CC(C)(C)N1C(=O)CC(N)C1c1ccc(Cl)c(Br)c1.
What is the InChIKey of 4-amino-5-(3-bromo-4-chlorophenyl)-1-tert-butylpyrrolidin-2-one?
The InChIKey is LUMACCHZWMCANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClN2O/c1-14(2,3)18-12(19)7-11(17)13(18)8-4-5-10(16)9(15)6-8/h4-6,11,13H,7,17H2,1-3H3.
What are the key properties of 4-amino-5-(3-bromo-4-chlorophenyl)-1-tert-butylpyrrolidin-2-one?
4-amino-5-(3-bromo-4-chlorophenyl)-1-tert-butylpyrrolidin-2-one has a molecular weight of 345.67 g/mol, XLogP of 3.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(3-bromo-4-chlorophenyl)-1-tert-butylpyrrolidin-2-one is sourced from PubChem (CID 83240847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).