1-tert-butyl-2,3-dihydropyridin-6-one;5-tert-butyl-3-ethynyl-1,2-oxazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-(1-tert-butylpyrrolidin-3-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one;2,2-dimethylpropane;5-ethynyl-2H-pyrrole

C84H119N9O4S4 — CID 161460600

About 1-tert-butyl-2,3-dihydropyridin-6-one;5-tert-butyl-3-ethynyl-1,2-oxazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-(1-tert-butylpyrrolidin-3-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one;2,2-dimethylpropane;5-ethynyl-2H-pyrrole

1-tert-butyl-2,3-dihydropyridin-6-one;5-tert-butyl-3-ethynyl-1,2-oxazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-(1-tert-butylpyrrolidin-3-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one;2,2-dimethylpropane;5-ethynyl-2H-pyrrole (PubChem CID 161460600) has the molecular formula C84H119N9O4S4 and a molecular weight of 1447.20 g/mol. Its IUPAC name is 1-tert-butyl-2,3-dihydropyridin-6-one;5-tert-butyl-3-ethynyl-1,2-oxazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-(1-tert-butylpyrrolidin-3-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one;2,2-dimethylpropane;5-ethynyl-2H-pyrrole.

Molecular Properties

• Compound Name: 1-tert-butyl-2,3-dihydropyridin-6-one;5-tert-butyl-3-ethynyl-1,2-oxazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-(1-tert-butylpyrrolidin-3-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one;2,2-dimethylpropane;5-ethynyl-2H-pyrrole
• PubChem CID: 161460600
• Molecular Formula: C84H119N9O4S4
• Molecular Weight: 1447.20 g/mol
• Exact Mass: 1445.83
• IUPAC Name: 1-tert-butyl-2,3-dihydropyridin-6-one;5-tert-butyl-3-ethynyl-1,2-oxazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-(1-tert-butylpyrrolidin-3-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one;2,2-dimethylpropane;5-ethynyl-2H-pyrrole
• SMILES: C#CC1=NCC=C1.C#Cc1cc(C(C)(C)C)on1.C#Cc1cc(C(C)(C)C)sn1.C#Cc1nc(C(C)(C)C)cs1.C#Cc1ncc(C(C)(C)C)s1.C#Cc1nscc1C(C)(C)C.C=CC(=O)C1CCN(C(C)(C)C)C1.CC(C)(C)C.CC(C)(C)N1CC=CC1=O.CC(C)(C)N1CCC=CC1=O
• InChI: InChI=1S/C11H19NO.C9H15NO.C9H11NO.4C9H11NS.C8H13NO.C6H5N.C5H12/c1-5-10(13)9-6-7-12(8-9)11(2,3)4;1-9(2,3)10-7-5-4-6-8(10)11;1-5-7-6-8(11-10-7)9(2,3)4;1-5-8-10-7(6-11-8)9(2,3)4;1-5-8-10-6-7(11-8)9(2,3)4;1-5-8-7(6-11-10-8)9(2,3)4;1-5-7-6-8(11-10-7)9(2,3)4;1-8(2,3)9-6-4-5-7(9)10;1-2-6-4-3-5-7-6;1-5(2,3)4/h5,9H,1,6-8H2,2-4H3;4,6H,5,7H2,1-3H3;5*1,6H,2-4H3;4-5H,6H2,1-3H3;1,3-4H,5H2;1-4H3
• InChIKey: WBTFMPKCFNNPJZ-UHFFFAOYSA-N
• XLogP: 18.94
• TPSA: 150.88 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 2
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1447.20
LogP ≤ 5	18.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2,3-dihydropyridin-6-one;5-tert-butyl-3-ethynyl-1,2-oxazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-(1-tert-butylpyrrolidin-3-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one;2,2-dimethylpropane;5-ethynyl-2H-pyrrole?

The IUPAC name of 1-tert-butyl-2,3-dihydropyridin-6-one;5-tert-butyl-3-ethynyl-1,2-oxazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-(1-tert-butylpyrrolidin-3-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one;2,2-dimethylpropane;5-ethynyl-2H-pyrrole (CID 161460600) is 1-tert-butyl-2,3-dihydropyridin-6-one;5-tert-butyl-3-ethynyl-1,2-oxazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-(1-tert-butylpyrrolidin-3-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one;2,2-dimethylpropane;5-ethynyl-2H-pyrrole.

What is the SMILES notation for 1-tert-butyl-2,3-dihydropyridin-6-one;5-tert-butyl-3-ethynyl-1,2-oxazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-(1-tert-butylpyrrolidin-3-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one;2,2-dimethylpropane;5-ethynyl-2H-pyrrole?

The canonical SMILES for 1-tert-butyl-2,3-dihydropyridin-6-one;5-tert-butyl-3-ethynyl-1,2-oxazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-(1-tert-butylpyrrolidin-3-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one;2,2-dimethylpropane;5-ethynyl-2H-pyrrole is C#CC1=NCC=C1.C#Cc1cc(C(C)(C)C)on1.C#Cc1cc(C(C)(C)C)sn1.C#Cc1nc(C(C)(C)C)cs1.C#Cc1ncc(C(C)(C)C)s1.C#Cc1nscc1C(C)(C)C.C=CC(=O)C1CCN(C(C)(C)C)C1.CC(C)(C)C.CC(C)(C)N1CC=CC1=O.CC(C)(C)N1CCC=CC1=O.

What is the InChIKey of 1-tert-butyl-2,3-dihydropyridin-6-one;5-tert-butyl-3-ethynyl-1,2-oxazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-(1-tert-butylpyrrolidin-3-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one;2,2-dimethylpropane;5-ethynyl-2H-pyrrole?

The InChIKey is WBTFMPKCFNNPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO.C9H15NO.C9H11NO.4C9H11NS.C8H13NO.C6H5N.C5H12/c1-5-10(13)9-6-7-12(8-9)11(2,3)4;1-9(2,3)10-7-5-4-6-8(10)11;1-5-7-6-8(11-10-7)9(2,3)4;1-5-8-10-7(6-11-8)9(2,3)4;1-5-8-10-6-7(11-8)9(2,3)4;1-5-8-7(6-11-10-8)9(2,3)4;1-5-7-6-8(11-10-7)9(2,3)4;1-8(2,3)9-6-4-5-7(9)10;1-2-6-4-3-5-7-6;1-5(2,3)4/h5,9H,1,6-8H2,2-4H3;4,6H,5,7H2,1-3H3;5*1,6H,2-4H3;4-5H,6H2,1-3H3;1,3-4H,5H2;1-4H3.

What are the key properties of 1-tert-butyl-2,3-dihydropyridin-6-one;5-tert-butyl-3-ethynyl-1,2-oxazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-(1-tert-butylpyrrolidin-3-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one;2,2-dimethylpropane;5-ethynyl-2H-pyrrole?

1-tert-butyl-2,3-dihydropyridin-6-one;5-tert-butyl-3-ethynyl-1,2-oxazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-(1-tert-butylpyrrolidin-3-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one;2,2-dimethylpropane;5-ethynyl-2H-pyrrole has a molecular weight of 1447.20 g/mol, XLogP of 18.94, 2 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-2,3-dihydropyridin-6-one;5-tert-butyl-3-ethynyl-1,2-oxazole;4-tert-butyl-2-ethynyl-1,3-thiazole;4-tert-butyl-3-ethynyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1,3-thiazole;5-tert-butyl-3-ethynyl-1,2-thiazole;1-(1-tert-butylpyrrolidin-3-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one;2,2-dimethylpropane;5-ethynyl-2H-pyrrole is sourced from PubChem (CID 161460600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).