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

C14H23NO5S — CID 129309738

IUPAC[2-[(2S,3R)-3-hydroxy-3-methylazetidin-2-yl]-7,7-dimethyl-6-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
SMILESCC1(C)C2CC(=O)C1(CS(=O)(=O)O)C([C@@H]1NC[C@@]1(C)O)C2
InChIInChI=1S/C14H23NO5S/c1-12(2)8-4-9(11-13(3,17)6-15-11)14(12,10(16)5-8)7-21(18,19)20/h8-9,11,15,17H,4-7H2,1-3H3,(H,18,19,20)/t8?,9?,11-,13+,14?/m0/s1
InChIKeyLAMRUOQBPUPMAP-BTBMXJROSA-N
MW317.41 g/mol
LogP0.22
Rot. Bonds3

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

[2-[(2S,3R)-3-hydroxy-3-methylazetidin-2-yl]-7,7-dimethyl-6-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid (PubChem CID 129309738) has the molecular formula C14H23NO5S and a molecular weight of 317.41 g/mol. Its IUPAC name is [2-[(2S,3R)-3-hydroxy-3-methylazetidin-2-yl]-7,7-dimethyl-6-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid.

Molecular Properties

Compound Name[2-[(2S,3R)-3-hydroxy-3-methylazetidin-2-yl]-7,7-dimethyl-6-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
PubChem CID129309738
Molecular FormulaC14H23NO5S
Molecular Weight317.41 g/mol
Exact Mass317.13
IUPAC Name[2-[(2S,3R)-3-hydroxy-3-methylazetidin-2-yl]-7,7-dimethyl-6-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
SMILESCC1(C)C2CC(=O)C1(CS(=O)(=O)O)C([C@@H]1NC[C@@]1(C)O)C2
InChIInChI=1S/C14H23NO5S/c1-12(2)8-4-9(11-13(3,17)6-15-11)14(12,10(16)5-8)7-21(18,19)20/h8-9,11,15,17H,4-7H2,1-3H3,(H,18,19,20)/t8?,9?,11-,13+,14?/m0/s1
InChIKeyLAMRUOQBPUPMAP-BTBMXJROSA-N
XLogP0.22
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[(2S,3R)-3-hydroxy-3-methylazetidin-2-yl]-7,7-dimethyl-6-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[(2S,3R)-3-hydroxyazetidin-2-yl]methyl]-7,7-dimethyl-6-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 129310092
bis([(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid);piperazine
CID 12744169
[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;piperazine
CID 12740712
[(1R,4R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 11180889
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;pyrrolidine-2,5-dione
CID 87495462
CID 163901773
CID 163901773
[(1S)-1,2,2,3-tetramethyl-5-oxocyclopentyl]methanesulfonic acid
CID 167276845
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;oxalic acid
CID 87418219
[(1S)-5-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;hydrate
CID 133124490
ethanesulfonic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 161096560
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;N-hydroxyformamide
CID 159737319
(5,5-dimethyl-6-oxo-1-bicyclo[2.1.1]hexanyl)methanesulfonic acid
CID 148551868

Frequently Asked Questions

What is the IUPAC name of [2-[(2S,3R)-3-hydroxy-3-methylazetidin-2-yl]-7,7-dimethyl-6-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The IUPAC name of [2-[(2S,3R)-3-hydroxy-3-methylazetidin-2-yl]-7,7-dimethyl-6-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid (CID 129309738) is [2-[(2S,3R)-3-hydroxy-3-methylazetidin-2-yl]-7,7-dimethyl-6-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid.
What is the SMILES notation for [2-[(2S,3R)-3-hydroxy-3-methylazetidin-2-yl]-7,7-dimethyl-6-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The canonical SMILES for [2-[(2S,3R)-3-hydroxy-3-methylazetidin-2-yl]-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@@H]1NC[C@@]1(C)O)C2.
What is the InChIKey of [2-[(2S,3R)-3-hydroxy-3-methylazetidin-2-yl]-7,7-dimethyl-6-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The InChIKey is LAMRUOQBPUPMAP-BTBMXJROSA-N. The full InChI is InChI=1S/C14H23NO5S/c1-12(2)8-4-9(11-13(3,17)6-15-11)14(12,10(16)5-8)7-21(18,19)20/h8-9,11,15,17H,4-7H2,1-3H3,(H,18,19,20)/t8?,9?,11-,13+,14?/m0/s1.
What are the key properties of [2-[(2S,3R)-3-hydroxy-3-methylazetidin-2-yl]-7,7-dimethyl-6-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
[2-[(2S,3R)-3-hydroxy-3-methylazetidin-2-yl]-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, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S,3R)-3-hydroxy-3-methylazetidin-2-yl]-7,7-dimethyl-6-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid is sourced from PubChem (CID 129309738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).