2-[8-(1,3-thiazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

C13H16N2O3S — CID 79615352

IUPAC2-[8-(1,3-thiazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESO=C(O)CC1CC2CCC(C1)N2C(=O)c1cscn1
InChIInChI=1S/C13H16N2O3S/c16-12(17)5-8-3-9-1-2-10(4-8)15(9)13(18)11-6-19-7-14-11/h6-10H,1-5H2,(H,16,17)
InChIKeyDWSOPZNANGUHPH-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.00
Rot. Bonds3

About 2-[8-(1,3-thiazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

2-[8-(1,3-thiazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (PubChem CID 79615352) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-[8-(1,3-thiazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[8-(1,3-thiazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
PubChem CID79615352
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name2-[8-(1,3-thiazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESO=C(O)CC1CC2CCC(C1)N2C(=O)c1cscn1
InChIInChI=1S/C13H16N2O3S/c16-12(17)5-8-3-9-1-2-10(4-8)15(9)13(18)11-6-19-7-14-11/h6-10H,1-5H2,(H,16,17)
InChIKeyDWSOPZNANGUHPH-UHFFFAOYSA-N
XLogP2.00
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(1,3-thiazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The IUPAC name of 2-[8-(1,3-thiazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (CID 79615352) is 2-[8-(1,3-thiazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.
What is the SMILES notation for 2-[8-(1,3-thiazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The canonical SMILES for 2-[8-(1,3-thiazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is O=C(O)CC1CC2CCC(C1)N2C(=O)c1cscn1.
What is the InChIKey of 2-[8-(1,3-thiazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The InChIKey is DWSOPZNANGUHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c16-12(17)5-8-3-9-1-2-10(4-8)15(9)13(18)11-6-19-7-14-11/h6-10H,1-5H2,(H,16,17).
What are the key properties of 2-[8-(1,3-thiazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
2-[8-(1,3-thiazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid has a molecular weight of 280.35 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(1,3-thiazole-4-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is sourced from PubChem (CID 79615352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).