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

C14H18FN3O — CID 118486073

IUPAC(1S,3S)-2-[2-amino-2-[1-(1-fluoroethenyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESC=C(F)C1(C(N)C(=O)N2[C@H](C#N)CC3C[C@@H]32)CCC1
InChIInChI=1S/C14H18FN3O/c1-8(15)14(3-2-4-14)12(17)13(19)18-10(7-16)5-9-6-11(9)18/h9-12H,1-6,17H2/t9?,10-,11-,12?/m0/s1
InChIKeyVFMWYELGTJWGDQ-YECOWLKZSA-N
MW263.32 g/mol
LogP1.48
Rot. Bonds3

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

(1S,3S)-2-[2-amino-2-[1-(1-fluoroethenyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 118486073) has the molecular formula C14H18FN3O and a molecular weight of 263.32 g/mol. Its IUPAC name is (1S,3S)-2-[2-amino-2-[1-(1-fluoroethenyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name(1S,3S)-2-[2-amino-2-[1-(1-fluoroethenyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID118486073
Molecular FormulaC14H18FN3O
Molecular Weight263.32 g/mol
Exact Mass263.14
IUPAC Name(1S,3S)-2-[2-amino-2-[1-(1-fluoroethenyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESC=C(F)C1(C(N)C(=O)N2[C@H](C#N)CC3C[C@@H]32)CCC1
InChIInChI=1S/C14H18FN3O/c1-8(15)14(3-2-4-14)12(17)13(19)18-10(7-16)5-9-6-11(9)18/h9-12H,1-6,17H2/t9?,10-,11-,12?/m0/s1
InChIKeyVFMWYELGTJWGDQ-YECOWLKZSA-N
XLogP1.48
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
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
2-[(2S)-2-amino-2-(1-phenylcyclopentyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 59891421
(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
(1S,3S,5S)-2-[(2S)-2-amino-2-[(5S,7R)-3-fluoro-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 11419021
2-[2-amino-2-(1-cyclohexa-2,4-dien-1-ylcyclopentyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 71101916
(1R,3R,5R)-2-(2-methylpropanoyl)-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 176757759
(1R,3S,5R)-2-[2-amino-2-[(5S)-3-hydroxy-1-adamantyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 134694638
(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 (1S,3S)-2-[2-amino-2-[1-(1-fluoroethenyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of (1S,3S)-2-[2-amino-2-[1-(1-fluoroethenyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 118486073) is (1S,3S)-2-[2-amino-2-[1-(1-fluoroethenyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for (1S,3S)-2-[2-amino-2-[1-(1-fluoroethenyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for (1S,3S)-2-[2-amino-2-[1-(1-fluoroethenyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is C=C(F)C1(C(N)C(=O)N2[C@H](C#N)CC3C[C@@H]32)CCC1.
What is the InChIKey of (1S,3S)-2-[2-amino-2-[1-(1-fluoroethenyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is VFMWYELGTJWGDQ-YECOWLKZSA-N. The full InChI is InChI=1S/C14H18FN3O/c1-8(15)14(3-2-4-14)12(17)13(19)18-10(7-16)5-9-6-11(9)18/h9-12H,1-6,17H2/t9?,10-,11-,12?/m0/s1.
What are the key properties of (1S,3S)-2-[2-amino-2-[1-(1-fluoroethenyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(1S,3S)-2-[2-amino-2-[1-(1-fluoroethenyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 263.32 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-2-[2-amino-2-[1-(1-fluoroethenyl)cyclobutyl]acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 118486073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).