N-tert-butyl-2-fluorocyclohexene-1-carboxamide;N-tert-butyl-2-fluorocyclopentene-1-carboxamide;N-tert-butylprop-2-ynamide;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-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

C82H131F2N5O13 — CID 157196298

IUPACN-tert-butyl-2-fluorocyclohexene-1-carboxamide;N-tert-butyl-2-fluorocyclopentene-1-carboxamide;N-tert-butylprop-2-ynamide;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-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=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)NC(=O)C1=C(F)CCC1.CC(C)(C)NC(=O)C1=C(F)CCCC1
InChIInChI=1S/C11H18FNO.C11H19NO.C11H18O3.C10H16FNO.C9H13NO.C8H14O2.C8H12O2.C7H11NO.C7H10O/c1-11(2,3)13-10(14)8-6-4-5-7-9(8)12;1-5-10(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;1-10(2,3)12-9(13)7-5-4-6-8(7)11;1-8(2,3)7(11)9(6-10)4-5-9;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);5,9H,1,6-8H2,2-4H3;5-7H2,1-4H3;4-6H2,1-3H3,(H,12,13);4-5H2,1-3H3;5H,1,6H2,2-4H3;1H,6H2,2-4H3;1H,2-4H3,(H,8,9);1H,2-4H3
InChIKeyAQHDXOBHWGVRBY-UHFFFAOYSA-N
MW1432.97 g/mol
LogP15.66
Rot. Bonds10

About N-tert-butyl-2-fluorocyclohexene-1-carboxamide;N-tert-butyl-2-fluorocyclopentene-1-carboxamide;N-tert-butylprop-2-ynamide;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-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

N-tert-butyl-2-fluorocyclohexene-1-carboxamide;N-tert-butyl-2-fluorocyclopentene-1-carboxamide;N-tert-butylprop-2-ynamide;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-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 157196298) has the molecular formula C82H131F2N5O13 and a molecular weight of 1432.97 g/mol. Its IUPAC name is N-tert-butyl-2-fluorocyclohexene-1-carboxamide;N-tert-butyl-2-fluorocyclopentene-1-carboxamide;N-tert-butylprop-2-ynamide;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-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 NameN-tert-butyl-2-fluorocyclohexene-1-carboxamide;N-tert-butyl-2-fluorocyclopentene-1-carboxamide;N-tert-butylprop-2-ynamide;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-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 CID157196298
Molecular FormulaC82H131F2N5O13
Molecular Weight1432.97 g/mol
Exact Mass1431.97
IUPAC NameN-tert-butyl-2-fluorocyclohexene-1-carboxamide;N-tert-butyl-2-fluorocyclopentene-1-carboxamide;N-tert-butylprop-2-ynamide;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-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=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)NC(=O)C1=C(F)CCC1.CC(C)(C)NC(=O)C1=C(F)CCCC1
InChIInChI=1S/C11H18FNO.C11H19NO.C11H18O3.C10H16FNO.C9H13NO.C8H14O2.C8H12O2.C7H11NO.C7H10O/c1-11(2,3)13-10(14)8-6-4-5-7-9(8)12;1-5-10(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;1-10(2,3)12-9(13)7-5-4-6-8(7)11;1-8(2,3)7(11)9(6-10)4-5-9;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);5,9H,1,6-8H2,2-4H3;5-7H2,1-4H3;4-6H2,1-3H3,(H,12,13);4-5H2,1-3H3;5H,1,6H2,2-4H3;1H,6H2,2-4H3;1H,2-4H3,(H,8,9);1H,2-4H3
InChIKeyAQHDXOBHWGVRBY-UHFFFAOYSA-N
XLogP15.66
TPSA261.51 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001432.97
LogP ≤ 515.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-fluorocyclohexene-1-carboxamide;N-tert-butyl-2-fluorocyclopentene-1-carboxamide;N-tert-butylprop-2-ynamide;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-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 N-tert-butyl-2-fluorocyclohexene-1-carboxamide;N-tert-butyl-2-fluorocyclopentene-1-carboxamide;N-tert-butylprop-2-ynamide;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-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 157196298) is N-tert-butyl-2-fluorocyclohexene-1-carboxamide;N-tert-butyl-2-fluorocyclopentene-1-carboxamide;N-tert-butylprop-2-ynamide;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-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 N-tert-butyl-2-fluorocyclohexene-1-carboxamide;N-tert-butyl-2-fluorocyclopentene-1-carboxamide;N-tert-butylprop-2-ynamide;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-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 N-tert-butyl-2-fluorocyclohexene-1-carboxamide;N-tert-butyl-2-fluorocyclopentene-1-carboxamide;N-tert-butylprop-2-ynamide;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-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=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)NC(=O)C1=C(F)CCC1.CC(C)(C)NC(=O)C1=C(F)CCCC1.
What is the InChIKey of N-tert-butyl-2-fluorocyclohexene-1-carboxamide;N-tert-butyl-2-fluorocyclopentene-1-carboxamide;N-tert-butylprop-2-ynamide;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-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 AQHDXOBHWGVRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18FNO.C11H19NO.C11H18O3.C10H16FNO.C9H13NO.C8H14O2.C8H12O2.C7H11NO.C7H10O/c1-11(2,3)13-10(14)8-6-4-5-7-9(8)12;1-5-10(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;1-10(2,3)12-9(13)7-5-4-6-8(7)11;1-8(2,3)7(11)9(6-10)4-5-9;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);5,9H,1,6-8H2,2-4H3;5-7H2,1-4H3;4-6H2,1-3H3,(H,12,13);4-5H2,1-3H3;5H,1,6H2,2-4H3;1H,6H2,2-4H3;1H,2-4H3,(H,8,9);1H,2-4H3.
What are the key properties of N-tert-butyl-2-fluorocyclohexene-1-carboxamide;N-tert-butyl-2-fluorocyclopentene-1-carboxamide;N-tert-butylprop-2-ynamide;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-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?
N-tert-butyl-2-fluorocyclohexene-1-carboxamide;N-tert-butyl-2-fluorocyclopentene-1-carboxamide;N-tert-butylprop-2-ynamide;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-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 1432.97 g/mol, XLogP of 15.66, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-fluorocyclohexene-1-carboxamide;N-tert-butyl-2-fluorocyclopentene-1-carboxamide;N-tert-butylprop-2-ynamide;1-(3-tert-butylpyrrolidin-1-yl)prop-2-en-1-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 157196298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).