2-amino-3,3-dimethylbutanal;azane;4-cyclobutyl-3-[(1,4-dimethylpyrrolidin-2-yl)oxy-fluoroamino]-2-methylidenebutanamide;ethane

C25H54FN5O3 — CID 143353436

IUPAC2-amino-3,3-dimethylbutanal;azane;4-cyclobutyl-3-[(1,4-dimethylpyrrolidin-2-yl)oxy-fluoroamino]-2-methylidenebutanamide;ethane
SMILESC=C(C(N)=O)C(CC1CCC1)N(F)OC1CC(C)CN1C.CC.CC.CC(C)(C)C(N)C=O.N
InChIInChI=1S/C15H26FN3O2.C6H13NO.2C2H6.H3N/c1-10-7-14(18(3)9-10)21-19(16)13(11(2)15(17)20)8-12-5-4-6-12;1-6(2,3)5(7)4-8;2*1-2;/h10,12-14H,2,4-9H2,1,3H3,(H2,17,20);4-5H,7H2,1-3H3;2*1-2H3;1H3
InChIKeyZIZBZPQKRZITHP-UHFFFAOYSA-N
MW491.74 g/mol
LogP4.78
Rot. Bonds8

About 2-amino-3,3-dimethylbutanal;azane;4-cyclobutyl-3-[(1,4-dimethylpyrrolidin-2-yl)oxy-fluoroamino]-2-methylidenebutanamide;ethane

2-amino-3,3-dimethylbutanal;azane;4-cyclobutyl-3-[(1,4-dimethylpyrrolidin-2-yl)oxy-fluoroamino]-2-methylidenebutanamide;ethane (PubChem CID 143353436) has the molecular formula C25H54FN5O3 and a molecular weight of 491.74 g/mol. Its IUPAC name is 2-amino-3,3-dimethylbutanal;azane;4-cyclobutyl-3-[(1,4-dimethylpyrrolidin-2-yl)oxy-fluoroamino]-2-methylidenebutanamide;ethane.

Molecular Properties

Compound Name2-amino-3,3-dimethylbutanal;azane;4-cyclobutyl-3-[(1,4-dimethylpyrrolidin-2-yl)oxy-fluoroamino]-2-methylidenebutanamide;ethane
PubChem CID143353436
Molecular FormulaC25H54FN5O3
Molecular Weight491.74 g/mol
Exact Mass491.42
IUPAC Name2-amino-3,3-dimethylbutanal;azane;4-cyclobutyl-3-[(1,4-dimethylpyrrolidin-2-yl)oxy-fluoroamino]-2-methylidenebutanamide;ethane
SMILESC=C(C(N)=O)C(CC1CCC1)N(F)OC1CC(C)CN1C.CC.CC.CC(C)(C)C(N)C=O.N
InChIInChI=1S/C15H26FN3O2.C6H13NO.2C2H6.H3N/c1-10-7-14(18(3)9-10)21-19(16)13(11(2)15(17)20)8-12-5-4-6-12;1-6(2,3)5(7)4-8;2*1-2;/h10,12-14H,2,4-9H2,1,3H3,(H2,17,20);4-5H,7H2,1-3H3;2*1-2H3;1H3
InChIKeyZIZBZPQKRZITHP-UHFFFAOYSA-N
XLogP4.78
TPSA136.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.74
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-cyclopropyl-3-[fluoro-(1-methylpyrrolidin-2-yl)oxyamino]-2-oxobutanamide
CID 143314651
(4R)-N-(1-cyclopropyl-3-hydroxy-4-oxobutan-2-yl)-1,4-dimethylpyrrolidine-2-carboxamide
CID 165393696
N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-amino-3-methylbutanoyl]-4-(2-cyclobutylpropan-2-yl)pyrrolidine-2-carboxamide
CID 143581195
1,4-dimethylpyrrolidine-2-carboxamide
CID 59689218
(4R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-4-ethyl-1-methylpyrrolidine-2-carboxamide
CID 143102629
(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-(1-cyclobutyl-3-oxopropan-2-yl)pyrrolidine-2-carboxamide
CID 143358839
2-amino-2-(3-methylcyclohexyl)acetamide
CID 64990710
1,6-dimethylazepane-2-carboxylic acid;ethane
CID 145183332
cyclopentyl 2-[[1-[(2S,4R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]acetate
CID 143355250
tert-butyl (2S)-2-[[(2S)-1-[(2S,4R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclopentylacetate
CID 143356982
2-[[1-[(1S,5R)-2-[(3-carbamoyl-1-cyclobutylbut-3-en-2-yl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]ethyl 2,2-dimethylpropanoate;2,2-dimethylpropane
CID 143353674
N-(1-cyclohexyl-3,3-dimethylbutan-2-yl)carbamoyl fluoride
CID 171733283

Frequently Asked Questions

What is the IUPAC name of 2-amino-3,3-dimethylbutanal;azane;4-cyclobutyl-3-[(1,4-dimethylpyrrolidin-2-yl)oxy-fluoroamino]-2-methylidenebutanamide;ethane?
The IUPAC name of 2-amino-3,3-dimethylbutanal;azane;4-cyclobutyl-3-[(1,4-dimethylpyrrolidin-2-yl)oxy-fluoroamino]-2-methylidenebutanamide;ethane (CID 143353436) is 2-amino-3,3-dimethylbutanal;azane;4-cyclobutyl-3-[(1,4-dimethylpyrrolidin-2-yl)oxy-fluoroamino]-2-methylidenebutanamide;ethane.
What is the SMILES notation for 2-amino-3,3-dimethylbutanal;azane;4-cyclobutyl-3-[(1,4-dimethylpyrrolidin-2-yl)oxy-fluoroamino]-2-methylidenebutanamide;ethane?
The canonical SMILES for 2-amino-3,3-dimethylbutanal;azane;4-cyclobutyl-3-[(1,4-dimethylpyrrolidin-2-yl)oxy-fluoroamino]-2-methylidenebutanamide;ethane is C=C(C(N)=O)C(CC1CCC1)N(F)OC1CC(C)CN1C.CC.CC.CC(C)(C)C(N)C=O.N.
What is the InChIKey of 2-amino-3,3-dimethylbutanal;azane;4-cyclobutyl-3-[(1,4-dimethylpyrrolidin-2-yl)oxy-fluoroamino]-2-methylidenebutanamide;ethane?
The InChIKey is ZIZBZPQKRZITHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26FN3O2.C6H13NO.2C2H6.H3N/c1-10-7-14(18(3)9-10)21-19(16)13(11(2)15(17)20)8-12-5-4-6-12;1-6(2,3)5(7)4-8;2*1-2;/h10,12-14H,2,4-9H2,1,3H3,(H2,17,20);4-5H,7H2,1-3H3;2*1-2H3;1H3.
What are the key properties of 2-amino-3,3-dimethylbutanal;azane;4-cyclobutyl-3-[(1,4-dimethylpyrrolidin-2-yl)oxy-fluoroamino]-2-methylidenebutanamide;ethane?
2-amino-3,3-dimethylbutanal;azane;4-cyclobutyl-3-[(1,4-dimethylpyrrolidin-2-yl)oxy-fluoroamino]-2-methylidenebutanamide;ethane has a molecular weight of 491.74 g/mol, XLogP of 4.78, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,3-dimethylbutanal;azane;4-cyclobutyl-3-[(1,4-dimethylpyrrolidin-2-yl)oxy-fluoroamino]-2-methylidenebutanamide;ethane is sourced from PubChem (CID 143353436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).