1-tert-butyl-2,3-dihydropyridin-6-one;N-tert-butyl-2-fluorocyclohexene-1-carboxamide;N-tert-butyl-2-fluorocyclopentene-1-carboxamide;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;N-tert-butylprop-2-ynamide;1-tert-butyl-2H-pyrrol-5-one;4,4-dimethylpent-1-yn-3-one;1-(2,2-dimethylpropanoyl)cyclopropane-1-carbonitrile;2,2-dimethylpropyl 1-acetylcyclopropane-1-carboxylate;2,2-dimethylpropyl prop-2-enoate;2,2-dimethylpropyl prop-2-ynoate

C97H156F3N7O15 — CID 159122965

IUPAC1-tert-butyl-2,3-dihydropyridin-6-one;N-tert-butyl-2-fluorocyclohexene-1-carboxamide;N-tert-butyl-2-fluorocyclopentene-1-carboxamide;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;N-tert-butylprop-2-ynamide;1-tert-butyl-2H-pyrrol-5-one;4,4-dimethylpent-1-yn-3-one;1-(2,2-dimethylpropanoyl)cyclopropane-1-carbonitrile;2,2-dimethylpropyl 1-acetylcyclopropane-1-carboxylate;2,2-dimethylpropyl prop-2-enoate;2,2-dimethylpropyl prop-2-ynoate
SMILESC#CC(=O)C(C)(C)C.C#CC(=O)NC(C)(C)C.C#CC(=O)OCC(C)(C)C.C/C(F)=C(\C)C(=O)NC(C)(C)C.C=CC(=O)OCC(C)(C)C.CC(=O)C1(C(=O)OCC(C)(C)C)CC1.CC(C)(C)C(=O)C1(C#N)CC1.CC(C)(C)N1CC=CC1=O.CC(C)(C)N1CCC=CC1=O.CC(C)(C)NC(=O)C1=C(F)CCC1.CC(C)(C)NC(=O)C1=C(F)CCCC1
InChIInChI=1S/C11H18FNO.C11H18O3.C10H16FNO.C9H16FNO.C9H13NO.C9H15NO.C8H13NO.C8H14O2.C8H12O2.C7H11NO.C7H10O/c1-11(2,3)13-10(14)8-6-4-5-7-9(8)12;1-8(12)11(5-6-11)9(13)14-7-10(2,3)4;1-10(2,3)12-9(13)7-5-4-6-8(7)11;1-6(7(2)10)8(12)11-9(3,4)5;1-8(2,3)7(11)9(6-10)4-5-9;1-9(2,3)10-7-5-4-6-8(10)11;1-8(2,3)9-6-4-5-7(9)10;2*1-5-7(9)10-6-8(2,3)4;1-5-6(9)8-7(2,3)4;1-5-6(8)7(2,3)4/h4-7H2,1-3H3,(H,13,14);5-7H2,1-4H3;4-6H2,1-3H3,(H,12,13);1-5H3,(H,11,12);4-5H2,1-3H3;4,6H,5,7H2,1-3H3;4-5H,6H2,1-3H3;5H,1,6H2,2-4H3;1H,6H2,2-4H3;1H,2-4H3,(H,8,9);1H,2-4H3/b;;;7-6-;;;;;;;
InChIKeyKFXUGJPZBPUAJI-NVHLTYPRSA-N
MW1717.34 g/mol
LogP18.52
Rot. Bonds10

About 1-tert-butyl-2,3-dihydropyridin-6-one;N-tert-butyl-2-fluorocyclohexene-1-carboxamide;N-tert-butyl-2-fluorocyclopentene-1-carboxamide;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;N-tert-butylprop-2-ynamide;1-tert-butyl-2H-pyrrol-5-one;4,4-dimethylpent-1-yn-3-one;1-(2,2-dimethylpropanoyl)cyclopropane-1-carbonitrile;2,2-dimethylpropyl 1-acetylcyclopropane-1-carboxylate;2,2-dimethylpropyl prop-2-enoate;2,2-dimethylpropyl prop-2-ynoate

1-tert-butyl-2,3-dihydropyridin-6-one;N-tert-butyl-2-fluorocyclohexene-1-carboxamide;N-tert-butyl-2-fluorocyclopentene-1-carboxamide;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;N-tert-butylprop-2-ynamide;1-tert-butyl-2H-pyrrol-5-one;4,4-dimethylpent-1-yn-3-one;1-(2,2-dimethylpropanoyl)cyclopropane-1-carbonitrile;2,2-dimethylpropyl 1-acetylcyclopropane-1-carboxylate;2,2-dimethylpropyl prop-2-enoate;2,2-dimethylpropyl prop-2-ynoate (PubChem CID 159122965) has the molecular formula C97H156F3N7O15 and a molecular weight of 1717.34 g/mol. Its IUPAC name is 1-tert-butyl-2,3-dihydropyridin-6-one;N-tert-butyl-2-fluorocyclohexene-1-carboxamide;N-tert-butyl-2-fluorocyclopentene-1-carboxamide;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;N-tert-butylprop-2-ynamide;1-tert-butyl-2H-pyrrol-5-one;4,4-dimethylpent-1-yn-3-one;1-(2,2-dimethylpropanoyl)cyclopropane-1-carbonitrile;2,2-dimethylpropyl 1-acetylcyclopropane-1-carboxylate;2,2-dimethylpropyl prop-2-enoate;2,2-dimethylpropyl prop-2-ynoate.

Molecular Properties

Compound Name1-tert-butyl-2,3-dihydropyridin-6-one;N-tert-butyl-2-fluorocyclohexene-1-carboxamide;N-tert-butyl-2-fluorocyclopentene-1-carboxamide;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;N-tert-butylprop-2-ynamide;1-tert-butyl-2H-pyrrol-5-one;4,4-dimethylpent-1-yn-3-one;1-(2,2-dimethylpropanoyl)cyclopropane-1-carbonitrile;2,2-dimethylpropyl 1-acetylcyclopropane-1-carboxylate;2,2-dimethylpropyl prop-2-enoate;2,2-dimethylpropyl prop-2-ynoate
PubChem CID159122965
Molecular FormulaC97H156F3N7O15
Molecular Weight1717.34 g/mol
Exact Mass1716.16
IUPAC Name1-tert-butyl-2,3-dihydropyridin-6-one;N-tert-butyl-2-fluorocyclohexene-1-carboxamide;N-tert-butyl-2-fluorocyclopentene-1-carboxamide;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;N-tert-butylprop-2-ynamide;1-tert-butyl-2H-pyrrol-5-one;4,4-dimethylpent-1-yn-3-one;1-(2,2-dimethylpropanoyl)cyclopropane-1-carbonitrile;2,2-dimethylpropyl 1-acetylcyclopropane-1-carboxylate;2,2-dimethylpropyl prop-2-enoate;2,2-dimethylpropyl prop-2-ynoate
SMILESC#CC(=O)C(C)(C)C.C#CC(=O)NC(C)(C)C.C#CC(=O)OCC(C)(C)C.C/C(F)=C(\C)C(=O)NC(C)(C)C.C=CC(=O)OCC(C)(C)C.CC(=O)C1(C(=O)OCC(C)(C)C)CC1.CC(C)(C)C(=O)C1(C#N)CC1.CC(C)(C)N1CC=CC1=O.CC(C)(C)N1CCC=CC1=O.CC(C)(C)NC(=O)C1=C(F)CCC1.CC(C)(C)NC(=O)C1=C(F)CCCC1
InChIInChI=1S/C11H18FNO.C11H18O3.C10H16FNO.C9H16FNO.C9H13NO.C9H15NO.C8H13NO.C8H14O2.C8H12O2.C7H11NO.C7H10O/c1-11(2,3)13-10(14)8-6-4-5-7-9(8)12;1-8(12)11(5-6-11)9(13)14-7-10(2,3)4;1-10(2,3)12-9(13)7-5-4-6-8(7)11;1-6(7(2)10)8(12)11-9(3,4)5;1-8(2,3)7(11)9(6-10)4-5-9;1-9(2,3)10-7-5-4-6-8(10)11;1-8(2,3)9-6-4-5-7(9)10;2*1-5-7(9)10-6-8(2,3)4;1-5-6(9)8-7(2,3)4;1-5-6(8)7(2,3)4/h4-7H2,1-3H3,(H,13,14);5-7H2,1-4H3;4-6H2,1-3H3,(H,12,13);1-5H3,(H,11,12);4-5H2,1-3H3;4,6H,5,7H2,1-3H3;4-5H,6H2,1-3H3;5H,1,6H2,2-4H3;1H,6H2,2-4H3;1H,2-4H3,(H,8,9);1H,2-4H3/b;;;7-6-;;;;;;;
InChIKeyKFXUGJPZBPUAJI-NVHLTYPRSA-N
XLogP18.52
TPSA310.92 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001717.34
LogP ≤ 518.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}

Analyze 1-tert-butyl-2,3-dihydropyridin-6-one;N-tert-butyl-2-fluorocyclohexene-1-carboxamide;N-tert-butyl-2-fluorocyclopentene-1-carboxamide;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;N-tert-butylprop-2-ynamide;1-tert-butyl-2H-pyrrol-5-one;4,4-dimethylpent-1-yn-3-one;1-(2,2-dimethylpropanoyl)cyclopropane-1-carbonitrile;2,2-dimethylpropyl 1-acetylcyclopropane-1-carboxylate;2,2-dimethylpropyl prop-2-enoate;2,2-dimethylpropyl prop-2-ynoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2,3-dihydropyridin-6-one;N-tert-butyl-2-fluorocyclohexene-1-carboxamide;N-tert-butyl-2-fluorocyclopentene-1-carboxamide;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;N-tert-butylprop-2-ynamide;1-tert-butyl-2H-pyrrol-5-one;4,4-dimethylpent-1-yn-3-one;1-(2,2-dimethylpropanoyl)cyclopropane-1-carbonitrile;2,2-dimethylpropyl 1-acetylcyclopropane-1-carboxylate;2,2-dimethylpropyl prop-2-enoate;2,2-dimethylpropyl prop-2-ynoate?
The IUPAC name of 1-tert-butyl-2,3-dihydropyridin-6-one;N-tert-butyl-2-fluorocyclohexene-1-carboxamide;N-tert-butyl-2-fluorocyclopentene-1-carboxamide;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;N-tert-butylprop-2-ynamide;1-tert-butyl-2H-pyrrol-5-one;4,4-dimethylpent-1-yn-3-one;1-(2,2-dimethylpropanoyl)cyclopropane-1-carbonitrile;2,2-dimethylpropyl 1-acetylcyclopropane-1-carboxylate;2,2-dimethylpropyl prop-2-enoate;2,2-dimethylpropyl prop-2-ynoate (CID 159122965) is 1-tert-butyl-2,3-dihydropyridin-6-one;N-tert-butyl-2-fluorocyclohexene-1-carboxamide;N-tert-butyl-2-fluorocyclopentene-1-carboxamide;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;N-tert-butylprop-2-ynamide;1-tert-butyl-2H-pyrrol-5-one;4,4-dimethylpent-1-yn-3-one;1-(2,2-dimethylpropanoyl)cyclopropane-1-carbonitrile;2,2-dimethylpropyl 1-acetylcyclopropane-1-carboxylate;2,2-dimethylpropyl prop-2-enoate;2,2-dimethylpropyl prop-2-ynoate.
What is the SMILES notation for 1-tert-butyl-2,3-dihydropyridin-6-one;N-tert-butyl-2-fluorocyclohexene-1-carboxamide;N-tert-butyl-2-fluorocyclopentene-1-carboxamide;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;N-tert-butylprop-2-ynamide;1-tert-butyl-2H-pyrrol-5-one;4,4-dimethylpent-1-yn-3-one;1-(2,2-dimethylpropanoyl)cyclopropane-1-carbonitrile;2,2-dimethylpropyl 1-acetylcyclopropane-1-carboxylate;2,2-dimethylpropyl prop-2-enoate;2,2-dimethylpropyl prop-2-ynoate?
The canonical SMILES for 1-tert-butyl-2,3-dihydropyridin-6-one;N-tert-butyl-2-fluorocyclohexene-1-carboxamide;N-tert-butyl-2-fluorocyclopentene-1-carboxamide;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;N-tert-butylprop-2-ynamide;1-tert-butyl-2H-pyrrol-5-one;4,4-dimethylpent-1-yn-3-one;1-(2,2-dimethylpropanoyl)cyclopropane-1-carbonitrile;2,2-dimethylpropyl 1-acetylcyclopropane-1-carboxylate;2,2-dimethylpropyl prop-2-enoate;2,2-dimethylpropyl prop-2-ynoate is C#CC(=O)C(C)(C)C.C#CC(=O)NC(C)(C)C.C#CC(=O)OCC(C)(C)C.C/C(F)=C(\C)C(=O)NC(C)(C)C.C=CC(=O)OCC(C)(C)C.CC(=O)C1(C(=O)OCC(C)(C)C)CC1.CC(C)(C)C(=O)C1(C#N)CC1.CC(C)(C)N1CC=CC1=O.CC(C)(C)N1CCC=CC1=O.CC(C)(C)NC(=O)C1=C(F)CCC1.CC(C)(C)NC(=O)C1=C(F)CCCC1.
What is the InChIKey of 1-tert-butyl-2,3-dihydropyridin-6-one;N-tert-butyl-2-fluorocyclohexene-1-carboxamide;N-tert-butyl-2-fluorocyclopentene-1-carboxamide;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;N-tert-butylprop-2-ynamide;1-tert-butyl-2H-pyrrol-5-one;4,4-dimethylpent-1-yn-3-one;1-(2,2-dimethylpropanoyl)cyclopropane-1-carbonitrile;2,2-dimethylpropyl 1-acetylcyclopropane-1-carboxylate;2,2-dimethylpropyl prop-2-enoate;2,2-dimethylpropyl prop-2-ynoate?
The InChIKey is KFXUGJPZBPUAJI-NVHLTYPRSA-N. The full InChI is InChI=1S/C11H18FNO.C11H18O3.C10H16FNO.C9H16FNO.C9H13NO.C9H15NO.C8H13NO.C8H14O2.C8H12O2.C7H11NO.C7H10O/c1-11(2,3)13-10(14)8-6-4-5-7-9(8)12;1-8(12)11(5-6-11)9(13)14-7-10(2,3)4;1-10(2,3)12-9(13)7-5-4-6-8(7)11;1-6(7(2)10)8(12)11-9(3,4)5;1-8(2,3)7(11)9(6-10)4-5-9;1-9(2,3)10-7-5-4-6-8(10)11;1-8(2,3)9-6-4-5-7(9)10;2*1-5-7(9)10-6-8(2,3)4;1-5-6(9)8-7(2,3)4;1-5-6(8)7(2,3)4/h4-7H2,1-3H3,(H,13,14);5-7H2,1-4H3;4-6H2,1-3H3,(H,12,13);1-5H3,(H,11,12);4-5H2,1-3H3;4,6H,5,7H2,1-3H3;4-5H,6H2,1-3H3;5H,1,6H2,2-4H3;1H,6H2,2-4H3;1H,2-4H3,(H,8,9);1H,2-4H3/b;;;7-6-;;;;;;;.
What are the key properties of 1-tert-butyl-2,3-dihydropyridin-6-one;N-tert-butyl-2-fluorocyclohexene-1-carboxamide;N-tert-butyl-2-fluorocyclopentene-1-carboxamide;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;N-tert-butylprop-2-ynamide;1-tert-butyl-2H-pyrrol-5-one;4,4-dimethylpent-1-yn-3-one;1-(2,2-dimethylpropanoyl)cyclopropane-1-carbonitrile;2,2-dimethylpropyl 1-acetylcyclopropane-1-carboxylate;2,2-dimethylpropyl prop-2-enoate;2,2-dimethylpropyl prop-2-ynoate?
1-tert-butyl-2,3-dihydropyridin-6-one;N-tert-butyl-2-fluorocyclohexene-1-carboxamide;N-tert-butyl-2-fluorocyclopentene-1-carboxamide;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;N-tert-butylprop-2-ynamide;1-tert-butyl-2H-pyrrol-5-one;4,4-dimethylpent-1-yn-3-one;1-(2,2-dimethylpropanoyl)cyclopropane-1-carbonitrile;2,2-dimethylpropyl 1-acetylcyclopropane-1-carboxylate;2,2-dimethylpropyl prop-2-enoate;2,2-dimethylpropyl prop-2-ynoate has a molecular weight of 1717.34 g/mol, XLogP of 18.52, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2,3-dihydropyridin-6-one;N-tert-butyl-2-fluorocyclohexene-1-carboxamide;N-tert-butyl-2-fluorocyclopentene-1-carboxamide;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;N-tert-butylprop-2-ynamide;1-tert-butyl-2H-pyrrol-5-one;4,4-dimethylpent-1-yn-3-one;1-(2,2-dimethylpropanoyl)cyclopropane-1-carbonitrile;2,2-dimethylpropyl 1-acetylcyclopropane-1-carboxylate;2,2-dimethylpropyl prop-2-enoate;2,2-dimethylpropyl prop-2-ynoate is sourced from PubChem (CID 159122965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).