2-[8-(1-cyanopropylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

C13H20N2O4S — CID 79608666

IUPAC2-[8-(1-cyanopropylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESCCC(C#N)S(=O)(=O)N1C2CCC1CC(CC(=O)O)C2
InChIInChI=1S/C13H20N2O4S/c1-2-12(8-14)20(18,19)15-10-3-4-11(15)6-9(5-10)7-13(16)17/h9-12H,2-7H2,1H3,(H,16,17)
InChIKeyWMJPZMRMMDWSDY-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.34
Rot. Bonds5

About 2-[8-(1-cyanopropylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

2-[8-(1-cyanopropylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (PubChem CID 79608666) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-[8-(1-cyanopropylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[8-(1-cyanopropylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
PubChem CID79608666
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name2-[8-(1-cyanopropylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESCCC(C#N)S(=O)(=O)N1C2CCC1CC(CC(=O)O)C2
InChIInChI=1S/C13H20N2O4S/c1-2-12(8-14)20(18,19)15-10-3-4-11(15)6-9(5-10)7-13(16)17/h9-12H,2-7H2,1H3,(H,16,17)
InChIKeyWMJPZMRMMDWSDY-UHFFFAOYSA-N
XLogP1.34
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[8-(2-ethylbutyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79605804
2-[4-(1-cyanopropylsulfonyl)morpholin-2-yl]acetic acid
CID 66433232
2-[8-[(2R)-2-aminobutanoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79608726
2-[8-(1H-pyrazol-4-ylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79608817
2-(8-propan-2-yloxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)acetic acid
CID 79608218
2-[8-(2-aminopentanoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79609229
N-[1-(1-cyanopropylsulfonyl)piperidin-4-yl]acetamide
CID 112705178
2-(3-methylazetidin-1-yl)sulfonylbutanenitrile
CID 130634227
2-[8-(2-ethylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79605844
2-[8-[2-(cyanomethylsulfanyl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79614722
2-[8-(2-sulfamoylethyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 114385411
2-[8-(2-propan-2-ylsulfanylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79615508

Frequently Asked Questions

What is the IUPAC name of 2-[8-(1-cyanopropylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The IUPAC name of 2-[8-(1-cyanopropylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (CID 79608666) is 2-[8-(1-cyanopropylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.
What is the SMILES notation for 2-[8-(1-cyanopropylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The canonical SMILES for 2-[8-(1-cyanopropylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is CCC(C#N)S(=O)(=O)N1C2CCC1CC(CC(=O)O)C2.
What is the InChIKey of 2-[8-(1-cyanopropylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The InChIKey is WMJPZMRMMDWSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-2-12(8-14)20(18,19)15-10-3-4-11(15)6-9(5-10)7-13(16)17/h9-12H,2-7H2,1H3,(H,16,17).
What are the key properties of 2-[8-(1-cyanopropylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
2-[8-(1-cyanopropylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid has a molecular weight of 300.38 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(1-cyanopropylsulfonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is sourced from PubChem (CID 79608666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).