1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-fluoroethylamino)ethanone;2-formamido-3-(5-oxo-4-azaspiro[2.4]heptan-6-yl)propanamide;formic acid;2-methylpropane

C26H46FN5O6 — CID 167480982

IUPAC1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-fluoroethylamino)ethanone;2-formamido-3-(5-oxo-4-azaspiro[2.4]heptan-6-yl)propanamide;formic acid;2-methylpropane
SMILESCC(C)C.CC1(C)C2CN(C(=O)CNCCF)CC21.NC(=O)C(CC1CC2(CC2)NC1=O)NC=O.O=CO
InChIInChI=1S/C11H19FN2O.C10H15N3O3.C4H10.CH2O2/c1-11(2)8-6-14(7-9(8)11)10(15)5-13-4-3-12;11-8(15)7(12-5-14)3-6-4-10(1-2-10)13-9(6)16;1-4(2)3;2-1-3/h8-9,13H,3-7H2,1-2H3;5-7H,1-4H2,(H2,11,15)(H,12,14)(H,13,16);4H,1-3H3;1H,(H,2,3)
InChIKeyHOBCLYWDRYBUPV-UHFFFAOYSA-N
MW543.68 g/mol
LogP0.67
Rot. Bonds9

About 1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-fluoroethylamino)ethanone;2-formamido-3-(5-oxo-4-azaspiro[2.4]heptan-6-yl)propanamide;formic acid;2-methylpropane

1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-fluoroethylamino)ethanone;2-formamido-3-(5-oxo-4-azaspiro[2.4]heptan-6-yl)propanamide;formic acid;2-methylpropane (PubChem CID 167480982) has the molecular formula C26H46FN5O6 and a molecular weight of 543.68 g/mol. Its IUPAC name is 1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-fluoroethylamino)ethanone;2-formamido-3-(5-oxo-4-azaspiro[2.4]heptan-6-yl)propanamide;formic acid;2-methylpropane.

Molecular Properties

Compound Name1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-fluoroethylamino)ethanone;2-formamido-3-(5-oxo-4-azaspiro[2.4]heptan-6-yl)propanamide;formic acid;2-methylpropane
PubChem CID167480982
Molecular FormulaC26H46FN5O6
Molecular Weight543.68 g/mol
Exact Mass543.34
IUPAC Name1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-fluoroethylamino)ethanone;2-formamido-3-(5-oxo-4-azaspiro[2.4]heptan-6-yl)propanamide;formic acid;2-methylpropane
SMILESCC(C)C.CC1(C)C2CN(C(=O)CNCCF)CC21.NC(=O)C(CC1CC2(CC2)NC1=O)NC=O.O=CO
InChIInChI=1S/C11H19FN2O.C10H15N3O3.C4H10.CH2O2/c1-11(2)8-6-14(7-9(8)11)10(15)5-13-4-3-12;11-8(15)7(12-5-14)3-6-4-10(1-2-10)13-9(6)16;1-4(2)3;2-1-3/h8-9,13H,3-7H2,1-2H3;5-7H,1-4H2,(H2,11,15)(H,12,14)(H,13,16);4H,1-3H3;1H,(H,2,3)
InChIKeyHOBCLYWDRYBUPV-UHFFFAOYSA-N
XLogP0.67
TPSA170.93 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.68
LogP ≤ 50.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-fluoroethylamino)ethanone;2-formamido-3-(5-oxo-4-azaspiro[2.4]heptan-6-yl)propanamide;formic acid;2-methylpropane with MolForge

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Related Compounds

1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;2-formamido-3-(5-oxo-4-azaspiro[2.4]heptan-6-yl)propanamide
CID 167482337
2-amino-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)ethanone;2-formamido-3-(2-oxopyrrolidin-3-yl)propanamide;2-methylpropane
CID 166157226
1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-fluoroethylamino)ethanone
CID 167480983
N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]formamide;1-methoxy-1-(trifluoromethyl)cyclobutane;2-methylpropane
CID 167481665
N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutan-1-one
CID 167481429
N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethylbutan-1-one;1-methoxypropan-2-yl carbamate
CID 167481717
N-[1-cyano-2-[(7S)-6-oxo-5-azaspiro[3.5]nonan-7-yl]ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-(2,2,2-trifluoroethylamino)ethanone;2-methylpropane
CID 167482183
(1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[(2S)-1-amino-1-oxo-3-[(7R)-6-oxo-5-azaspiro[3.4]octan-7-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167481882
N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;2-methylpropane;3,3,3-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]-2-(trifluoromethyl)propanamide
CID 167481579
N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(2,2,2-trifluoroethoxy)butan-1-one;2,2,2-trifluoroacetamide
CID 167481779
tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-amino-1-oxo-3-[(6R)-5-oxo-4-azaspiro[2.4]heptan-6-yl]propan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methoxy-3-methyl-1-oxobutan-2-yl]carbamate
CID 167481523
N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-methylcyclobuten-1-yl)ethanone;ethane;2,2,2-trifluoroacetamide
CID 167481491

Frequently Asked Questions

What is the IUPAC name of 1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-fluoroethylamino)ethanone;2-formamido-3-(5-oxo-4-azaspiro[2.4]heptan-6-yl)propanamide;formic acid;2-methylpropane?
The IUPAC name of 1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-fluoroethylamino)ethanone;2-formamido-3-(5-oxo-4-azaspiro[2.4]heptan-6-yl)propanamide;formic acid;2-methylpropane (CID 167480982) is 1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-fluoroethylamino)ethanone;2-formamido-3-(5-oxo-4-azaspiro[2.4]heptan-6-yl)propanamide;formic acid;2-methylpropane.
What is the SMILES notation for 1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-fluoroethylamino)ethanone;2-formamido-3-(5-oxo-4-azaspiro[2.4]heptan-6-yl)propanamide;formic acid;2-methylpropane?
The canonical SMILES for 1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-fluoroethylamino)ethanone;2-formamido-3-(5-oxo-4-azaspiro[2.4]heptan-6-yl)propanamide;formic acid;2-methylpropane is CC(C)C.CC1(C)C2CN(C(=O)CNCCF)CC21.NC(=O)C(CC1CC2(CC2)NC1=O)NC=O.O=CO.
What is the InChIKey of 1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-fluoroethylamino)ethanone;2-formamido-3-(5-oxo-4-azaspiro[2.4]heptan-6-yl)propanamide;formic acid;2-methylpropane?
The InChIKey is HOBCLYWDRYBUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19FN2O.C10H15N3O3.C4H10.CH2O2/c1-11(2)8-6-14(7-9(8)11)10(15)5-13-4-3-12;11-8(15)7(12-5-14)3-6-4-10(1-2-10)13-9(6)16;1-4(2)3;2-1-3/h8-9,13H,3-7H2,1-2H3;5-7H,1-4H2,(H2,11,15)(H,12,14)(H,13,16);4H,1-3H3;1H,(H,2,3).
What are the key properties of 1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-fluoroethylamino)ethanone;2-formamido-3-(5-oxo-4-azaspiro[2.4]heptan-6-yl)propanamide;formic acid;2-methylpropane?
1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-fluoroethylamino)ethanone;2-formamido-3-(5-oxo-4-azaspiro[2.4]heptan-6-yl)propanamide;formic acid;2-methylpropane has a molecular weight of 543.68 g/mol, XLogP of 0.67, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-fluoroethylamino)ethanone;2-formamido-3-(5-oxo-4-azaspiro[2.4]heptan-6-yl)propanamide;formic acid;2-methylpropane is sourced from PubChem (CID 167480982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).