1-tert-butyl-2,3-dihydropyridin-6-one;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;N-tert-butylprop-2-ynamide;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;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;2-fluorocyclohexene-1-carboxamide;2-fluorocyclopentene-1-carboxamide;bis(2-methylpropane)

C108H179F3N8O16 — CID 159730340

IUPAC1-tert-butyl-2,3-dihydropyridin-6-one;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;N-tert-butylprop-2-ynamide;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;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;2-fluorocyclohexene-1-carboxamide;2-fluorocyclopentene-1-carboxamide;bis(2-methylpropane)
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)N1CCC(C(C)(C)C)C1.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.CC(C)C.NC(=O)C1=C(F)CCC1.NC(=O)C1=C(F)CCCC1
InChIInChI=1S/C11H19NO.C11H18O3.C9H16FNO.C9H13NO.C9H15NO.C8H13NO.C8H14O2.C8H12O2.C7H10FNO.C7H11NO.C7H10O.C6H8FNO.2C4H10/c1-5-10(13)12-7-6-9(8-12)11(2,3)4;1-8(12)11(5-6-11)9(13)14-7-10(2,3)4;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;8-6-4-2-1-3-5(6)7(9)10;1-5-6(9)8-7(2,3)4;1-5-6(8)7(2,3)4;7-5-3-1-2-4(5)6(8)9;2*1-4(2)3/h5,9H,1,6-8H2,2-4H3;5-7H2,1-4H3;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;1-4H2,(H2,9,10);1H,2-4H3,(H,8,9);1H,2-4H3;1-3H2,(H2,8,9);2*4H,1-3H3/b;;7-6-;;;;;;;;;;;
InChIKeyNBDVDYKMBPFIQY-GVPXHXESSA-N
MW1902.65 g/mol
LogP21.05
Rot. Bonds11

About 1-tert-butyl-2,3-dihydropyridin-6-one;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;N-tert-butylprop-2-ynamide;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;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;2-fluorocyclohexene-1-carboxamide;2-fluorocyclopentene-1-carboxamide;bis(2-methylpropane)

1-tert-butyl-2,3-dihydropyridin-6-one;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;N-tert-butylprop-2-ynamide;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;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;2-fluorocyclohexene-1-carboxamide;2-fluorocyclopentene-1-carboxamide;bis(2-methylpropane) (PubChem CID 159730340) has the molecular formula C108H179F3N8O16 and a molecular weight of 1902.65 g/mol. Its IUPAC name is 1-tert-butyl-2,3-dihydropyridin-6-one;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;N-tert-butylprop-2-ynamide;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;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;2-fluorocyclohexene-1-carboxamide;2-fluorocyclopentene-1-carboxamide;bis(2-methylpropane).

Molecular Properties

Compound Name1-tert-butyl-2,3-dihydropyridin-6-one;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;N-tert-butylprop-2-ynamide;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;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;2-fluorocyclohexene-1-carboxamide;2-fluorocyclopentene-1-carboxamide;bis(2-methylpropane)
PubChem CID159730340
Molecular FormulaC108H179F3N8O16
Molecular Weight1902.65 g/mol
Exact Mass1901.34
IUPAC Name1-tert-butyl-2,3-dihydropyridin-6-one;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;N-tert-butylprop-2-ynamide;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;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;2-fluorocyclohexene-1-carboxamide;2-fluorocyclopentene-1-carboxamide;bis(2-methylpropane)
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)N1CCC(C(C)(C)C)C1.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.CC(C)C.NC(=O)C1=C(F)CCC1.NC(=O)C1=C(F)CCCC1
InChIInChI=1S/C11H19NO.C11H18O3.C9H16FNO.C9H13NO.C9H15NO.C8H13NO.C8H14O2.C8H12O2.C7H10FNO.C7H11NO.C7H10O.C6H8FNO.2C4H10/c1-5-10(13)12-7-6-9(8-12)11(2,3)4;1-8(12)11(5-6-11)9(13)14-7-10(2,3)4;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;8-6-4-2-1-3-5(6)7(9)10;1-5-6(9)8-7(2,3)4;1-5-6(8)7(2,3)4;7-5-3-1-2-4(5)6(8)9;2*1-4(2)3/h5,9H,1,6-8H2,2-4H3;5-7H2,1-4H3;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;1-4H2,(H2,9,10);1H,2-4H3,(H,8,9);1H,2-4H3;1-3H2,(H2,8,9);2*4H,1-3H3/b;;7-6-;;;;;;;;;;;
InChIKeyNBDVDYKMBPFIQY-GVPXHXESSA-N
XLogP21.05
TPSA359.21 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001902.65
LogP ≤ 521.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

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;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;N-tert-butylprop-2-ynamide;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;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;2-fluorocyclohexene-1-carboxamide;2-fluorocyclopentene-1-carboxamide;bis(2-methylpropane) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2,3-dihydropyridin-6-one;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;N-tert-butylprop-2-ynamide;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;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;2-fluorocyclohexene-1-carboxamide;2-fluorocyclopentene-1-carboxamide;bis(2-methylpropane)?
The IUPAC name of 1-tert-butyl-2,3-dihydropyridin-6-one;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;N-tert-butylprop-2-ynamide;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;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;2-fluorocyclohexene-1-carboxamide;2-fluorocyclopentene-1-carboxamide;bis(2-methylpropane) (CID 159730340) is 1-tert-butyl-2,3-dihydropyridin-6-one;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;N-tert-butylprop-2-ynamide;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;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;2-fluorocyclohexene-1-carboxamide;2-fluorocyclopentene-1-carboxamide;bis(2-methylpropane).
What is the SMILES notation for 1-tert-butyl-2,3-dihydropyridin-6-one;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;N-tert-butylprop-2-ynamide;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;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;2-fluorocyclohexene-1-carboxamide;2-fluorocyclopentene-1-carboxamide;bis(2-methylpropane)?
The canonical SMILES for 1-tert-butyl-2,3-dihydropyridin-6-one;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;N-tert-butylprop-2-ynamide;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;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;2-fluorocyclohexene-1-carboxamide;2-fluorocyclopentene-1-carboxamide;bis(2-methylpropane) 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)N1CCC(C(C)(C)C)C1.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.CC(C)C.NC(=O)C1=C(F)CCC1.NC(=O)C1=C(F)CCCC1.
What is the InChIKey of 1-tert-butyl-2,3-dihydropyridin-6-one;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;N-tert-butylprop-2-ynamide;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;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;2-fluorocyclohexene-1-carboxamide;2-fluorocyclopentene-1-carboxamide;bis(2-methylpropane)?
The InChIKey is NBDVDYKMBPFIQY-GVPXHXESSA-N. The full InChI is InChI=1S/C11H19NO.C11H18O3.C9H16FNO.C9H13NO.C9H15NO.C8H13NO.C8H14O2.C8H12O2.C7H10FNO.C7H11NO.C7H10O.C6H8FNO.2C4H10/c1-5-10(13)12-7-6-9(8-12)11(2,3)4;1-8(12)11(5-6-11)9(13)14-7-10(2,3)4;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;8-6-4-2-1-3-5(6)7(9)10;1-5-6(9)8-7(2,3)4;1-5-6(8)7(2,3)4;7-5-3-1-2-4(5)6(8)9;2*1-4(2)3/h5,9H,1,6-8H2,2-4H3;5-7H2,1-4H3;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;1-4H2,(H2,9,10);1H,2-4H3,(H,8,9);1H,2-4H3;1-3H2,(H2,8,9);2*4H,1-3H3/b;;7-6-;;;;;;;;;;;.
What are the key properties of 1-tert-butyl-2,3-dihydropyridin-6-one;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;N-tert-butylprop-2-ynamide;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;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;2-fluorocyclohexene-1-carboxamide;2-fluorocyclopentene-1-carboxamide;bis(2-methylpropane)?
1-tert-butyl-2,3-dihydropyridin-6-one;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;N-tert-butylprop-2-ynamide;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;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;2-fluorocyclohexene-1-carboxamide;2-fluorocyclopentene-1-carboxamide;bis(2-methylpropane) has a molecular weight of 1902.65 g/mol, XLogP of 21.05, 11 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2,3-dihydropyridin-6-one;(Z)-N-tert-butyl-3-fluoro-2-methylbut-2-enamide;N-tert-butylprop-2-ynamide;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-one;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;2-fluorocyclohexene-1-carboxamide;2-fluorocyclopentene-1-carboxamide;bis(2-methylpropane) is sourced from PubChem (CID 159730340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).