2-[8-(2-propan-2-ylsulfanylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

C14H23NO3S — CID 79615508

IUPAC2-[8-(2-propan-2-ylsulfanylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESCC(C)SCC(=O)N1C2CCC1CC(CC(=O)O)C2
InChIInChI=1S/C14H23NO3S/c1-9(2)19-8-13(16)15-11-3-4-12(15)6-10(5-11)7-14(17)18/h9-12H,3-8H2,1-2H3,(H,17,18)
InChIKeyOKTQCKPIURYANP-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.37
Rot. Bonds5

About 2-[8-(2-propan-2-ylsulfanylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

2-[8-(2-propan-2-ylsulfanylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (PubChem CID 79615508) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is 2-[8-(2-propan-2-ylsulfanylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[8-(2-propan-2-ylsulfanylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
PubChem CID79615508
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Name2-[8-(2-propan-2-ylsulfanylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESCC(C)SCC(=O)N1C2CCC1CC(CC(=O)O)C2
InChIInChI=1S/C14H23NO3S/c1-9(2)19-8-13(16)15-11-3-4-12(15)6-10(5-11)7-14(17)18/h9-12H,3-8H2,1-2H3,(H,17,18)
InChIKeyOKTQCKPIURYANP-UHFFFAOYSA-N
XLogP2.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[8-(2-propan-2-ylsulfanylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid with MolForge

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Related Compounds

2-(8-propan-2-yloxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)acetic acid
CID 79608218
2-[8-[2-(cyanomethylsulfanyl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79614722
2-[8-[(2R)-2-aminobutanoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79608726
2-[8-[2-(carbamoylamino)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79615220
2-(8-but-3-enoyl-8-azabicyclo[3.2.1]octan-3-yl)acetic acid
CID 79614997
2-[8-[2-(azetidin-3-yl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79608873
2-[8-[2-(dimethylamino)ethyl-methylcarbamoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79609426
2-[8-(2-aminopentanoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79609229
2-[8-(1-cyclopropylethylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79608122
2-[8-[3-(cyclopropylamino)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79608500
2-[8-(2,3-dimethylbutylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79609673
2-[8-[(1-methylcyclopropyl)carbamoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 113485738

Frequently Asked Questions

What is the IUPAC name of 2-[8-(2-propan-2-ylsulfanylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The IUPAC name of 2-[8-(2-propan-2-ylsulfanylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (CID 79615508) is 2-[8-(2-propan-2-ylsulfanylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.
What is the SMILES notation for 2-[8-(2-propan-2-ylsulfanylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The canonical SMILES for 2-[8-(2-propan-2-ylsulfanylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is CC(C)SCC(=O)N1C2CCC1CC(CC(=O)O)C2.
What is the InChIKey of 2-[8-(2-propan-2-ylsulfanylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The InChIKey is OKTQCKPIURYANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-9(2)19-8-13(16)15-11-3-4-12(15)6-10(5-11)7-14(17)18/h9-12H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[8-(2-propan-2-ylsulfanylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
2-[8-(2-propan-2-ylsulfanylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid has a molecular weight of 285.41 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(2-propan-2-ylsulfanylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is sourced from PubChem (CID 79615508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).