1-tert-butyl-2,3-dihydropyridin-6-one;1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;1-tert-butyl-3-fluoropyrazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one

C71H110FN13O3 — CID 158333747

IUPAC1-tert-butyl-2,3-dihydropyridin-6-one;1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;1-tert-butyl-3-fluoropyrazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one
SMILESC#Cc1ccn(C(C)(C)C)n1.C#Cc1nccn1C(C)(C)C.C=CC(=O)N1CCC(C(C)(C)C)C1.C=Cc1ccn(C(C)(C)C)n1.C=Cc1nccn1C(C)(C)C.CC(C)(C)N1CC=CC1=O.CC(C)(C)N1CCC=CC1=O.CC(C)(C)n1ccc(F)n1
InChIInChI=1S/C11H19NO.C9H14N2.C9H12N2.C9H14N2.C9H12N2.C9H15NO.C8H13NO.C7H11FN2/c1-5-10(13)12-7-6-9(8-12)11(2,3)4;2*1-5-8-10-6-7-11(8)9(2,3)4;2*1-5-8-6-7-11(10-8)9(2,3)4;1-9(2,3)10-7-5-4-6-8(10)11;1-8(2,3)9-6-4-5-7(9)10;1-7(2,3)10-5-4-6(8)9-10/h5,9H,1,6-8H2,2-4H3;5-7H,1H2,2-4H3;1,6-7H,2-4H3;5-7H,1H2,2-4H3;1,6-7H,2-4H3;4,6H,5,7H2,1-3H3;4-5H,6H2,1-3H3;4-5H,1-3H3
InChIKeyGQIFBKDYQNQLJG-UHFFFAOYSA-N
MW1212.75 g/mol
LogP14.40
Rot. Bonds3

About 1-tert-butyl-2,3-dihydropyridin-6-one;1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;1-tert-butyl-3-fluoropyrazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one

1-tert-butyl-2,3-dihydropyridin-6-one;1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;1-tert-butyl-3-fluoropyrazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one (PubChem CID 158333747) has the molecular formula C71H110FN13O3 and a molecular weight of 1212.75 g/mol. Its IUPAC name is 1-tert-butyl-2,3-dihydropyridin-6-one;1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;1-tert-butyl-3-fluoropyrazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-tert-butyl-2,3-dihydropyridin-6-one;1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;1-tert-butyl-3-fluoropyrazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one
PubChem CID158333747
Molecular FormulaC71H110FN13O3
Molecular Weight1212.75 g/mol
Exact Mass1211.88
IUPAC Name1-tert-butyl-2,3-dihydropyridin-6-one;1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;1-tert-butyl-3-fluoropyrazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one
SMILESC#Cc1ccn(C(C)(C)C)n1.C#Cc1nccn1C(C)(C)C.C=CC(=O)N1CCC(C(C)(C)C)C1.C=Cc1ccn(C(C)(C)C)n1.C=Cc1nccn1C(C)(C)C.CC(C)(C)N1CC=CC1=O.CC(C)(C)N1CCC=CC1=O.CC(C)(C)n1ccc(F)n1
InChIInChI=1S/C11H19NO.C9H14N2.C9H12N2.C9H14N2.C9H12N2.C9H15NO.C8H13NO.C7H11FN2/c1-5-10(13)12-7-6-9(8-12)11(2,3)4;2*1-5-8-10-6-7-11(8)9(2,3)4;2*1-5-8-6-7-11(10-8)9(2,3)4;1-9(2,3)10-7-5-4-6-8(10)11;1-8(2,3)9-6-4-5-7(9)10;1-7(2,3)10-5-4-6(8)9-10/h5,9H,1,6-8H2,2-4H3;5-7H,1H2,2-4H3;1,6-7H,2-4H3;5-7H,1H2,2-4H3;1,6-7H,2-4H3;4,6H,5,7H2,1-3H3;4-5H,6H2,1-3H3;4-5H,1-3H3
InChIKeyGQIFBKDYQNQLJG-UHFFFAOYSA-N
XLogP14.40
TPSA150.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001212.75
LogP ≤ 514.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2,3-dihydropyridin-6-one;1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;1-tert-butyl-3-fluoropyrazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one?
The IUPAC name of 1-tert-butyl-2,3-dihydropyridin-6-one;1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;1-tert-butyl-3-fluoropyrazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one (CID 158333747) is 1-tert-butyl-2,3-dihydropyridin-6-one;1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;1-tert-butyl-3-fluoropyrazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one.
What is the SMILES notation for 1-tert-butyl-2,3-dihydropyridin-6-one;1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;1-tert-butyl-3-fluoropyrazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one?
The canonical SMILES for 1-tert-butyl-2,3-dihydropyridin-6-one;1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;1-tert-butyl-3-fluoropyrazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one is C#Cc1ccn(C(C)(C)C)n1.C#Cc1nccn1C(C)(C)C.C=CC(=O)N1CCC(C(C)(C)C)C1.C=Cc1ccn(C(C)(C)C)n1.C=Cc1nccn1C(C)(C)C.CC(C)(C)N1CC=CC1=O.CC(C)(C)N1CCC=CC1=O.CC(C)(C)n1ccc(F)n1.
What is the InChIKey of 1-tert-butyl-2,3-dihydropyridin-6-one;1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;1-tert-butyl-3-fluoropyrazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one?
The InChIKey is GQIFBKDYQNQLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO.C9H14N2.C9H12N2.C9H14N2.C9H12N2.C9H15NO.C8H13NO.C7H11FN2/c1-5-10(13)12-7-6-9(8-12)11(2,3)4;2*1-5-8-10-6-7-11(8)9(2,3)4;2*1-5-8-6-7-11(10-8)9(2,3)4;1-9(2,3)10-7-5-4-6-8(10)11;1-8(2,3)9-6-4-5-7(9)10;1-7(2,3)10-5-4-6(8)9-10/h5,9H,1,6-8H2,2-4H3;5-7H,1H2,2-4H3;1,6-7H,2-4H3;5-7H,1H2,2-4H3;1,6-7H,2-4H3;4,6H,5,7H2,1-3H3;4-5H,6H2,1-3H3;4-5H,1-3H3.
What are the key properties of 1-tert-butyl-2,3-dihydropyridin-6-one;1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;1-tert-butyl-3-fluoropyrazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one?
1-tert-butyl-2,3-dihydropyridin-6-one;1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;1-tert-butyl-3-fluoropyrazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one has a molecular weight of 1212.75 g/mol, XLogP of 14.40, 3 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2,3-dihydropyridin-6-one;1-tert-butyl-2-ethenylimidazole;1-tert-butyl-3-ethenylpyrazole;1-tert-butyl-2-ethynylimidazole;1-tert-butyl-3-ethynylpyrazole;1-tert-butyl-3-fluoropyrazole;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;1-tert-butyl-2H-pyrrol-5-one is sourced from PubChem (CID 158333747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).