2-[8-[2-(cyanomethylsulfanyl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

C13H18N2O3S — CID 79614722

IUPAC2-[8-[2-(cyanomethylsulfanyl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESN#CCSCC(=O)N1C2CCC1CC(CC(=O)O)C2
InChIInChI=1S/C13H18N2O3S/c14-3-4-19-8-12(16)15-10-1-2-11(15)6-9(5-10)7-13(17)18/h9-11H,1-2,4-8H2,(H,17,18)
InChIKeyKPUHYXQKMGALSM-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.49
Rot. Bonds5

About 2-[8-[2-(cyanomethylsulfanyl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

2-[8-[2-(cyanomethylsulfanyl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (PubChem CID 79614722) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 2-[8-[2-(cyanomethylsulfanyl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[8-[2-(cyanomethylsulfanyl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
PubChem CID79614722
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name2-[8-[2-(cyanomethylsulfanyl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESN#CCSCC(=O)N1C2CCC1CC(CC(=O)O)C2
InChIInChI=1S/C13H18N2O3S/c14-3-4-19-8-12(16)15-10-1-2-11(15)6-9(5-10)7-13(17)18/h9-11H,1-2,4-8H2,(H,17,18)
InChIKeyKPUHYXQKMGALSM-UHFFFAOYSA-N
XLogP1.49
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[2-(cyanomethylsulfanyl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The IUPAC name of 2-[8-[2-(cyanomethylsulfanyl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (CID 79614722) is 2-[8-[2-(cyanomethylsulfanyl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.
What is the SMILES notation for 2-[8-[2-(cyanomethylsulfanyl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The canonical SMILES for 2-[8-[2-(cyanomethylsulfanyl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is N#CCSCC(=O)N1C2CCC1CC(CC(=O)O)C2.
What is the InChIKey of 2-[8-[2-(cyanomethylsulfanyl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The InChIKey is KPUHYXQKMGALSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c14-3-4-19-8-12(16)15-10-1-2-11(15)6-9(5-10)7-13(17)18/h9-11H,1-2,4-8H2,(H,17,18).
What are the key properties of 2-[8-[2-(cyanomethylsulfanyl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
2-[8-[2-(cyanomethylsulfanyl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid has a molecular weight of 282.37 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[2-(cyanomethylsulfanyl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is sourced from PubChem (CID 79614722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).