1-[(5-amino-2-chlorophenyl)methyl]-4-tert-butylpyrrolidin-2-one

C15H21ClN2O — CID 104510943

IUPAC1-[(5-amino-2-chlorophenyl)methyl]-4-tert-butylpyrrolidin-2-one
SMILESCC(C)(C)C1CC(=O)N(Cc2cc(N)ccc2Cl)C1
InChIInChI=1S/C15H21ClN2O/c1-15(2,3)11-7-14(19)18(9-11)8-10-6-12(17)4-5-13(10)16/h4-6,11H,7-9,17H2,1-3H3
InChIKeyMIEJKONVUJCSRB-UHFFFAOYSA-N
MW280.80 g/mol
LogP3.32
Rot. Bonds2

About 1-[(5-amino-2-chlorophenyl)methyl]-4-tert-butylpyrrolidin-2-one

1-[(5-amino-2-chlorophenyl)methyl]-4-tert-butylpyrrolidin-2-one (PubChem CID 104510943) has the molecular formula C15H21ClN2O and a molecular weight of 280.80 g/mol. Its IUPAC name is 1-[(5-amino-2-chlorophenyl)methyl]-4-tert-butylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[(5-amino-2-chlorophenyl)methyl]-4-tert-butylpyrrolidin-2-one
PubChem CID104510943
Molecular FormulaC15H21ClN2O
Molecular Weight280.80 g/mol
Exact Mass280.13
IUPAC Name1-[(5-amino-2-chlorophenyl)methyl]-4-tert-butylpyrrolidin-2-one
SMILESCC(C)(C)C1CC(=O)N(Cc2cc(N)ccc2Cl)C1
InChIInChI=1S/C15H21ClN2O/c1-15(2,3)11-7-14(19)18(9-11)8-10-6-12(17)4-5-13(10)16/h4-6,11H,7-9,17H2,1-3H3
InChIKeyMIEJKONVUJCSRB-UHFFFAOYSA-N
XLogP3.32
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-amino-2-chlorophenyl)methyl]-4-tert-butylpyrrolidin-2-one?
The IUPAC name of 1-[(5-amino-2-chlorophenyl)methyl]-4-tert-butylpyrrolidin-2-one (CID 104510943) is 1-[(5-amino-2-chlorophenyl)methyl]-4-tert-butylpyrrolidin-2-one.
What is the SMILES notation for 1-[(5-amino-2-chlorophenyl)methyl]-4-tert-butylpyrrolidin-2-one?
The canonical SMILES for 1-[(5-amino-2-chlorophenyl)methyl]-4-tert-butylpyrrolidin-2-one is CC(C)(C)C1CC(=O)N(Cc2cc(N)ccc2Cl)C1.
What is the InChIKey of 1-[(5-amino-2-chlorophenyl)methyl]-4-tert-butylpyrrolidin-2-one?
The InChIKey is MIEJKONVUJCSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O/c1-15(2,3)11-7-14(19)18(9-11)8-10-6-12(17)4-5-13(10)16/h4-6,11H,7-9,17H2,1-3H3.
What are the key properties of 1-[(5-amino-2-chlorophenyl)methyl]-4-tert-butylpyrrolidin-2-one?
1-[(5-amino-2-chlorophenyl)methyl]-4-tert-butylpyrrolidin-2-one has a molecular weight of 280.80 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-amino-2-chlorophenyl)methyl]-4-tert-butylpyrrolidin-2-one is sourced from PubChem (CID 104510943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).