(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;2-[(2S)-piperidin-2-yl]ethanol

C17H31NO5S — CID 87205898

IUPAC(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;2-[(2S)-piperidin-2-yl]ethanol
SMILESCC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.OCC[C@@H]1CCCCN1
InChIInChI=1S/C10H16O4S.C7H15NO/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;9-6-4-7-3-1-2-5-8-7/h7H,3-6H2,1-2H3,(H,12,13,14);7-9H,1-6H2/t;7-/m.0/s1
InChIKeyCWDUSEOMJALTJL-ZLTKDMPESA-N
MW361.50 g/mol
LogP1.78
Rot. Bonds4

About (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;2-[(2S)-piperidin-2-yl]ethanol

(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;2-[(2S)-piperidin-2-yl]ethanol (PubChem CID 87205898) has the molecular formula C17H31NO5S and a molecular weight of 361.50 g/mol. Its IUPAC name is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;2-[(2S)-piperidin-2-yl]ethanol.

Molecular Properties

Compound Name(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;2-[(2S)-piperidin-2-yl]ethanol
PubChem CID87205898
Molecular FormulaC17H31NO5S
Molecular Weight361.50 g/mol
Exact Mass361.19
IUPAC Name(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;2-[(2S)-piperidin-2-yl]ethanol
SMILESCC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.OCC[C@@H]1CCCCN1
InChIInChI=1S/C10H16O4S.C7H15NO/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;9-6-4-7-3-1-2-5-8-7/h7H,3-6H2,1-2H3,(H,12,13,14);7-9H,1-6H2/t;7-/m.0/s1
InChIKeyCWDUSEOMJALTJL-ZLTKDMPESA-N
XLogP1.78
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.50
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;2-[(2S)-piperidin-2-yl]ethanol 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

[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;piperazine
CID 12740712
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;oxalic acid
CID 87418219
bis([(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid);(2S)-piperazine-2-carboxylic acid
CID 87999646
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;ethyl(triphenyl)-λ4-sulfane
CID 174661035
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;1-(iodomethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 158272056
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate;piperazine
CID 25085712
(7,7-diethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
CID 87760228
ethane;2-piperidin-2-ylethanol
CID 91203064
(1S,4R)-1-[[(E)-3-hydroxyprop-1-enyl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 102524535
2-[(2S)-piperidin-2-yl]ethanol;hydrochloride
CID 53487138
CID 53427530
CID 53427530
7,7-dimethyl-1-(methylsulfonylmethylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
CID 158455361

Frequently Asked Questions

What is the IUPAC name of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;2-[(2S)-piperidin-2-yl]ethanol?
The IUPAC name of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;2-[(2S)-piperidin-2-yl]ethanol (CID 87205898) is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;2-[(2S)-piperidin-2-yl]ethanol.
What is the SMILES notation for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;2-[(2S)-piperidin-2-yl]ethanol?
The canonical SMILES for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;2-[(2S)-piperidin-2-yl]ethanol is CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.OCC[C@@H]1CCCCN1.
What is the InChIKey of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;2-[(2S)-piperidin-2-yl]ethanol?
The InChIKey is CWDUSEOMJALTJL-ZLTKDMPESA-N. The full InChI is InChI=1S/C10H16O4S.C7H15NO/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14;9-6-4-7-3-1-2-5-8-7/h7H,3-6H2,1-2H3,(H,12,13,14);7-9H,1-6H2/t;7-/m.0/s1.
What are the key properties of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;2-[(2S)-piperidin-2-yl]ethanol?
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;2-[(2S)-piperidin-2-yl]ethanol has a molecular weight of 361.50 g/mol, XLogP of 1.78, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;2-[(2S)-piperidin-2-yl]ethanol is sourced from PubChem (CID 87205898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).