[2-[[(2S,3R)-3-hydroxyazetidin-2-yl]methyl]-7,7-dimethyl-6-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid

C14H23NO5S — CID 129310092

About [2-[[(2S,3R)-3-hydroxyazetidin-2-yl]methyl]-7,7-dimethyl-6-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid

[2-[[(2S,3R)-3-hydroxyazetidin-2-yl]methyl]-7,7-dimethyl-6-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid (PubChem CID 129310092) has the molecular formula C14H23NO5S and a molecular weight of 317.41 g/mol. Its IUPAC name is [2-[[(2S,3R)-3-hydroxyazetidin-2-yl]methyl]-7,7-dimethyl-6-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid.

Molecular Properties

• Compound Name: [2-[[(2S,3R)-3-hydroxyazetidin-2-yl]methyl]-7,7-dimethyl-6-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
• PubChem CID: 129310092
• Molecular Formula: C14H23NO5S
• Molecular Weight: 317.41 g/mol
• Exact Mass: 317.13
• IUPAC Name: [2-[[(2S,3R)-3-hydroxyazetidin-2-yl]methyl]-7,7-dimethyl-6-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
• SMILES: CC1(C)C2CC(=O)C1(CS(=O)(=O)O)C(C[C@@H]1NC[C@H]1O)C2
• InChI: InChI=1S/C14H23NO5S/c1-13(2)8-3-9(4-10-11(16)6-15-10)14(13,12(17)5-8)7-21(18,19)20/h8-11,15-16H,3-7H2,1-2H3,(H,18,19,20)/t8?,9?,10-,11+,14?/m0/s1
• InChIKey: KWBAQKWNBSPUMN-ZJUITJBESA-N
• XLogP: 0.22
• TPSA: 103.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	317.41
LogP ≤ 5	0.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S,3R)-3-hydroxyazetidin-2-yl]methyl]-7,7-dimethyl-6-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?

The IUPAC name of [2-[[(2S,3R)-3-hydroxyazetidin-2-yl]methyl]-7,7-dimethyl-6-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid (CID 129310092) is [2-[[(2S,3R)-3-hydroxyazetidin-2-yl]methyl]-7,7-dimethyl-6-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid.

What is the SMILES notation for [2-[[(2S,3R)-3-hydroxyazetidin-2-yl]methyl]-7,7-dimethyl-6-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?

The canonical SMILES for [2-[[(2S,3R)-3-hydroxyazetidin-2-yl]methyl]-7,7-dimethyl-6-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid is CC1(C)C2CC(=O)C1(CS(=O)(=O)O)C(C[C@@H]1NC[C@H]1O)C2.

What is the InChIKey of [2-[[(2S,3R)-3-hydroxyazetidin-2-yl]methyl]-7,7-dimethyl-6-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?

The InChIKey is KWBAQKWNBSPUMN-ZJUITJBESA-N. The full InChI is InChI=1S/C14H23NO5S/c1-13(2)8-3-9(4-10-11(16)6-15-10)14(13,12(17)5-8)7-21(18,19)20/h8-11,15-16H,3-7H2,1-2H3,(H,18,19,20)/t8?,9?,10-,11+,14?/m0/s1.

What are the key properties of [2-[[(2S,3R)-3-hydroxyazetidin-2-yl]methyl]-7,7-dimethyl-6-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?

[2-[[(2S,3R)-3-hydroxyazetidin-2-yl]methyl]-7,7-dimethyl-6-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid has a molecular weight of 317.41 g/mol, XLogP of 0.22, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2S,3R)-3-hydroxyazetidin-2-yl]methyl]-7,7-dimethyl-6-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid is sourced from PubChem (CID 129310092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).