2-[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]sulfanylacetic acid

C14H23NO3S — CID 2375158

About 2-[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]sulfanylacetic acid

2-[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]sulfanylacetic acid (PubChem CID 2375158) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is 2-[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]sulfanylacetic acid.

Molecular Properties

• Compound Name: 2-[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]sulfanylacetic acid
• PubChem CID: 2375158
• Molecular Formula: C14H23NO3S
• Molecular Weight: 285.41 g/mol
• Exact Mass: 285.14
• IUPAC Name: 2-[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]sulfanylacetic acid
• SMILES: CC1(C)C[C@H]2C[C@](C)(CN2C(=O)CSCC(=O)O)C1
• InChI: InChI=1S/C14H23NO3S/c1-13(2)4-10-5-14(3,8-13)9-15(10)11(16)6-19-7-12(17)18/h10H,4-9H2,1-3H3,(H,17,18)/t10-,14-/m0/s1
• InChIKey: BRFTXVCWZDYNKE-HZMBPMFUSA-N
• XLogP: 2.23
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	285.41
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]sulfanylacetic acid?

The IUPAC name of 2-[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]sulfanylacetic acid (CID 2375158) is 2-[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]sulfanylacetic acid.

What is the SMILES notation for 2-[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]sulfanylacetic acid?

The canonical SMILES for 2-[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]sulfanylacetic acid is CC1(C)C[C@H]2C[C@](C)(CN2C(=O)CSCC(=O)O)C1.

What is the InChIKey of 2-[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]sulfanylacetic acid?

The InChIKey is BRFTXVCWZDYNKE-HZMBPMFUSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-13(2)4-10-5-14(3,8-13)9-15(10)11(16)6-19-7-12(17)18/h10H,4-9H2,1-3H3,(H,17,18)/t10-,14-/m0/s1.

What are the key properties of 2-[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]sulfanylacetic acid?

2-[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]sulfanylacetic acid has a molecular weight of 285.41 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]sulfanylacetic acid is sourced from PubChem (CID 2375158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).