2-[(2S)-2-amino-2-[1-(1-fluoroethenyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2-[1-(1-fluoroethenyl)cyclobutyl]propanoic acid

C23H31F2N3O3 — CID 159672839

IUPAC2-[(2S)-2-amino-2-[1-(1-fluoroethenyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2-[1-(1-fluoroethenyl)cyclobutyl]propanoic acid
SMILESC=C(F)C1(C(C)C(=O)O)CCC1.C=C(F)C1([C@H](N)C(=O)N2C(C#N)CC3CC32)CCC1
InChIInChI=1S/C14H18FN3O.C9H13FO2/c1-8(15)14(3-2-4-14)12(17)13(19)18-10(7-16)5-9-6-11(9)18;1-6(8(11)12)9(7(2)10)4-3-5-9/h9-12H,1-6,17H2;6H,2-5H2,1H3,(H,11,12)/t9?,10?,11?,12-;/m1./s1
InChIKeyMUFFKSXVWDMQHM-HTFCANRISA-N
MW435.52 g/mol
LogP3.84
Rot. Bonds6

About 2-[(2S)-2-amino-2-[1-(1-fluoroethenyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2-[1-(1-fluoroethenyl)cyclobutyl]propanoic acid

2-[(2S)-2-amino-2-[1-(1-fluoroethenyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2-[1-(1-fluoroethenyl)cyclobutyl]propanoic acid (PubChem CID 159672839) has the molecular formula C23H31F2N3O3 and a molecular weight of 435.52 g/mol. Its IUPAC name is 2-[(2S)-2-amino-2-[1-(1-fluoroethenyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2-[1-(1-fluoroethenyl)cyclobutyl]propanoic acid.

Molecular Properties

Compound Name2-[(2S)-2-amino-2-[1-(1-fluoroethenyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2-[1-(1-fluoroethenyl)cyclobutyl]propanoic acid
PubChem CID159672839
Molecular FormulaC23H31F2N3O3
Molecular Weight435.52 g/mol
Exact Mass435.23
IUPAC Name2-[(2S)-2-amino-2-[1-(1-fluoroethenyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2-[1-(1-fluoroethenyl)cyclobutyl]propanoic acid
SMILESC=C(F)C1(C(C)C(=O)O)CCC1.C=C(F)C1([C@H](N)C(=O)N2C(C#N)CC3CC32)CCC1
InChIInChI=1S/C14H18FN3O.C9H13FO2/c1-8(15)14(3-2-4-14)12(17)13(19)18-10(7-16)5-9-6-11(9)18;1-6(8(11)12)9(7(2)10)4-3-5-9/h9-12H,1-6,17H2;6H,2-5H2,1H3,(H,11,12)/t9?,10?,11?,12-;/m1./s1
InChIKeyMUFFKSXVWDMQHM-HTFCANRISA-N
XLogP3.84
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,3S)-2-[2-amino-2-[1-(1-fluoroethenyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 118486073
2-[2-amino-2-(1-prop-1-en-2-ylcyclopentyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 21339034
(5S)-2-[2-amino-2-(1-prop-1-en-2-ylcyclopentyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 147395529
(1S,3S)-2-[2-amino-2-[1-(hydroxymethyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 147249657
(1S,3S,5S)-2-[(2S)-2-aminopropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 170354568
2-[(2S)-2-amino-2-[1-(hydroxymethyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2-[(2S)-2-[1-(hydroxymethyl)cyclobutyl]-2-(methylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 161004575
2-[(2S)-2-amino-2-(1-phenylcyclopentyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 59891421
(1R,3R,5R)-2-(2-methylpropanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 176757759
(2S)-2-(1-adamantyl)-2-amino-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;2-[(2S)-2-amino-2-(1-bicyclo[2.2.1]heptanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(2S)-2-amino-2-(3-fluoro-1-adamantyl)-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(1-fluoroethenyl)cyclopentyl]-1-(3-methyl-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-(3-hydroxy-1-adamantyl)-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(hydroxymethyl)cyclobutyl]-1-(3-methyl-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;(2S)-2-amino-2-[1-(hydroxymethyl)cyclohexyl]-1-(3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl)ethanone;2-[(2S)-2-amino-2-[1-(hydroxymethyl)cyclopentyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 157212710
(2S)-2-(1-adamantyl)-2-amino-1-[(3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone;(3S,5S)-2-[(2S)-2-amino-2-(1-bicyclo[2.2.1]heptanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;(2S)-2-amino-2-(3-fluoro-1-adamantyl)-1-[(3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone;(2S)-2-amino-2-[1-(1-fluoroethenyl)cyclopentyl]-1-[(3R,5S)-3-methyl-2-azabicyclo[3.1.0]hexan-2-yl]ethanone;(2S)-2-amino-2-(3-hydroxy-1-adamantyl)-1-[(3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone;(2S)-2-amino-2-[1-(hydroxymethyl)cyclobutyl]-1-[(3R,5S)-3-methyl-2-azabicyclo[3.1.0]hexan-2-yl]ethanone;(2S)-2-amino-2-[1-(hydroxymethyl)cyclohexyl]-1-[(3R,5S)-3-isocyano-2-azabicyclo[3.1.0]hexan-2-yl]ethanone;(3S,5S)-2-[(2S)-2-amino-2-[1-(hydroxymethyl)cyclopentyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 157212711
(1S,3S,5S)-2-[(2S)-2-amino-3,3-diethyl-5-hydroxyhex-5-enoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 138749481
(1S,3S,5S)-2-[2-amino-2-(7-hydroxy-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 70812237

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-amino-2-[1-(1-fluoroethenyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2-[1-(1-fluoroethenyl)cyclobutyl]propanoic acid?
The IUPAC name of 2-[(2S)-2-amino-2-[1-(1-fluoroethenyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2-[1-(1-fluoroethenyl)cyclobutyl]propanoic acid (CID 159672839) is 2-[(2S)-2-amino-2-[1-(1-fluoroethenyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2-[1-(1-fluoroethenyl)cyclobutyl]propanoic acid.
What is the SMILES notation for 2-[(2S)-2-amino-2-[1-(1-fluoroethenyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2-[1-(1-fluoroethenyl)cyclobutyl]propanoic acid?
The canonical SMILES for 2-[(2S)-2-amino-2-[1-(1-fluoroethenyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2-[1-(1-fluoroethenyl)cyclobutyl]propanoic acid is C=C(F)C1(C(C)C(=O)O)CCC1.C=C(F)C1([C@H](N)C(=O)N2C(C#N)CC3CC32)CCC1.
What is the InChIKey of 2-[(2S)-2-amino-2-[1-(1-fluoroethenyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2-[1-(1-fluoroethenyl)cyclobutyl]propanoic acid?
The InChIKey is MUFFKSXVWDMQHM-HTFCANRISA-N. The full InChI is InChI=1S/C14H18FN3O.C9H13FO2/c1-8(15)14(3-2-4-14)12(17)13(19)18-10(7-16)5-9-6-11(9)18;1-6(8(11)12)9(7(2)10)4-3-5-9/h9-12H,1-6,17H2;6H,2-5H2,1H3,(H,11,12)/t9?,10?,11?,12-;/m1./s1.
What are the key properties of 2-[(2S)-2-amino-2-[1-(1-fluoroethenyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2-[1-(1-fluoroethenyl)cyclobutyl]propanoic acid?
2-[(2S)-2-amino-2-[1-(1-fluoroethenyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2-[1-(1-fluoroethenyl)cyclobutyl]propanoic acid has a molecular weight of 435.52 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-amino-2-[1-(1-fluoroethenyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;2-[1-(1-fluoroethenyl)cyclobutyl]propanoic acid is sourced from PubChem (CID 159672839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).