4-tert-butyl-1-(2-chloropyridine-4-carbonyl)pyrrolidin-2-one

C14H17ClN2O2 — CID 104511754

IUPAC4-tert-butyl-1-(2-chloropyridine-4-carbonyl)pyrrolidin-2-one
SMILESCC(C)(C)C1CC(=O)N(C(=O)c2ccnc(Cl)c2)C1
InChIInChI=1S/C14H17ClN2O2/c1-14(2,3)10-7-12(18)17(8-10)13(19)9-4-5-16-11(15)6-9/h4-6,10H,7-8H2,1-3H3
InChIKeyLDTQRTWJHLVZEF-UHFFFAOYSA-N
MW280.75 g/mol
LogP2.77
Rot. Bonds1

About 4-tert-butyl-1-(2-chloropyridine-4-carbonyl)pyrrolidin-2-one

4-tert-butyl-1-(2-chloropyridine-4-carbonyl)pyrrolidin-2-one (PubChem CID 104511754) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.75 g/mol. Its IUPAC name is 4-tert-butyl-1-(2-chloropyridine-4-carbonyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-tert-butyl-1-(2-chloropyridine-4-carbonyl)pyrrolidin-2-one
PubChem CID104511754
Molecular FormulaC14H17ClN2O2
Molecular Weight280.75 g/mol
Exact Mass280.10
IUPAC Name4-tert-butyl-1-(2-chloropyridine-4-carbonyl)pyrrolidin-2-one
SMILESCC(C)(C)C1CC(=O)N(C(=O)c2ccnc(Cl)c2)C1
InChIInChI=1S/C14H17ClN2O2/c1-14(2,3)10-7-12(18)17(8-10)13(19)9-4-5-16-11(15)6-9/h4-6,10H,7-8H2,1-3H3
InChIKeyLDTQRTWJHLVZEF-UHFFFAOYSA-N
XLogP2.77
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(2-chloropyridine-4-carbonyl)pyrrolidin-2-one?
The IUPAC name of 4-tert-butyl-1-(2-chloropyridine-4-carbonyl)pyrrolidin-2-one (CID 104511754) is 4-tert-butyl-1-(2-chloropyridine-4-carbonyl)pyrrolidin-2-one.
What is the SMILES notation for 4-tert-butyl-1-(2-chloropyridine-4-carbonyl)pyrrolidin-2-one?
The canonical SMILES for 4-tert-butyl-1-(2-chloropyridine-4-carbonyl)pyrrolidin-2-one is CC(C)(C)C1CC(=O)N(C(=O)c2ccnc(Cl)c2)C1.
What is the InChIKey of 4-tert-butyl-1-(2-chloropyridine-4-carbonyl)pyrrolidin-2-one?
The InChIKey is LDTQRTWJHLVZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c1-14(2,3)10-7-12(18)17(8-10)13(19)9-4-5-16-11(15)6-9/h4-6,10H,7-8H2,1-3H3.
What are the key properties of 4-tert-butyl-1-(2-chloropyridine-4-carbonyl)pyrrolidin-2-one?
4-tert-butyl-1-(2-chloropyridine-4-carbonyl)pyrrolidin-2-one has a molecular weight of 280.75 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(2-chloropyridine-4-carbonyl)pyrrolidin-2-one is sourced from PubChem (CID 104511754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).