(1R,5S)-1-benzyl-3-thia-6-azabicyclo[3.1.1]heptane-6-carboxylic acid

C13H15NO2S — CID 135148628

IUPAC(1R,5S)-1-benzyl-3-thia-6-azabicyclo[3.1.1]heptane-6-carboxylic acid
SMILESO=C(O)N1[C@@H]2CSC[C@@]1(Cc1ccccc1)C2
InChIInChI=1S/C13H15NO2S/c15-12(16)14-11-7-13(14,9-17-8-11)6-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,15,16)/t11-,13+/m0/s1
InChIKeyBYIOTVAFYODMIA-WCQYABFASA-N
MW249.33 g/mol
LogP2.47
Rot. Bonds2

About (1R,5S)-1-benzyl-3-thia-6-azabicyclo[3.1.1]heptane-6-carboxylic acid

(1R,5S)-1-benzyl-3-thia-6-azabicyclo[3.1.1]heptane-6-carboxylic acid (PubChem CID 135148628) has the molecular formula C13H15NO2S and a molecular weight of 249.33 g/mol. Its IUPAC name is (1R,5S)-1-benzyl-3-thia-6-azabicyclo[3.1.1]heptane-6-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-1-benzyl-3-thia-6-azabicyclo[3.1.1]heptane-6-carboxylic acid
PubChem CID135148628
Molecular FormulaC13H15NO2S
Molecular Weight249.33 g/mol
Exact Mass249.08
IUPAC Name(1R,5S)-1-benzyl-3-thia-6-azabicyclo[3.1.1]heptane-6-carboxylic acid
SMILESO=C(O)N1[C@@H]2CSC[C@@]1(Cc1ccccc1)C2
InChIInChI=1S/C13H15NO2S/c15-12(16)14-11-7-13(14,9-17-8-11)6-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,15,16)/t11-,13+/m0/s1
InChIKeyBYIOTVAFYODMIA-WCQYABFASA-N
XLogP2.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-1-benzyl-3-thia-6-azabicyclo[3.1.1]heptane-6-carboxylic acid?
The IUPAC name of (1R,5S)-1-benzyl-3-thia-6-azabicyclo[3.1.1]heptane-6-carboxylic acid (CID 135148628) is (1R,5S)-1-benzyl-3-thia-6-azabicyclo[3.1.1]heptane-6-carboxylic acid.
What is the SMILES notation for (1R,5S)-1-benzyl-3-thia-6-azabicyclo[3.1.1]heptane-6-carboxylic acid?
The canonical SMILES for (1R,5S)-1-benzyl-3-thia-6-azabicyclo[3.1.1]heptane-6-carboxylic acid is O=C(O)N1[C@@H]2CSC[C@@]1(Cc1ccccc1)C2.
What is the InChIKey of (1R,5S)-1-benzyl-3-thia-6-azabicyclo[3.1.1]heptane-6-carboxylic acid?
The InChIKey is BYIOTVAFYODMIA-WCQYABFASA-N. The full InChI is InChI=1S/C13H15NO2S/c15-12(16)14-11-7-13(14,9-17-8-11)6-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,15,16)/t11-,13+/m0/s1.
What are the key properties of (1R,5S)-1-benzyl-3-thia-6-azabicyclo[3.1.1]heptane-6-carboxylic acid?
(1R,5S)-1-benzyl-3-thia-6-azabicyclo[3.1.1]heptane-6-carboxylic acid has a molecular weight of 249.33 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-1-benzyl-3-thia-6-azabicyclo[3.1.1]heptane-6-carboxylic acid is sourced from PubChem (CID 135148628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).