piperidin-1-yl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

C15H25NO4S — CID 139462769

IUPACpiperidin-1-yl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC1(C)C2CCC1(CS(=O)(=O)ON1CCCCC1)C(=O)C2
InChIInChI=1S/C15H25NO4S/c1-14(2)12-6-7-15(14,13(17)10-12)11-21(18,19)20-16-8-4-3-5-9-16/h12H,3-11H2,1-2H3
InChIKeyKKSHVRXAQMLKAL-UHFFFAOYSA-N
MW315.44 g/mol
LogP2.13
Rot. Bonds4

About piperidin-1-yl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

piperidin-1-yl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (PubChem CID 139462769) has the molecular formula C15H25NO4S and a molecular weight of 315.44 g/mol. Its IUPAC name is piperidin-1-yl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

Molecular Properties

Compound Namepiperidin-1-yl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
PubChem CID139462769
Molecular FormulaC15H25NO4S
Molecular Weight315.44 g/mol
Exact Mass315.15
IUPAC Namepiperidin-1-yl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC1(C)C2CCC1(CS(=O)(=O)ON1CCCCC1)C(=O)C2
InChIInChI=1S/C15H25NO4S/c1-14(2)12-6-7-15(14,13(17)10-12)11-21(18,19)20-16-8-4-3-5-9-16/h12H,3-11H2,1-2H3
InChIKeyKKSHVRXAQMLKAL-UHFFFAOYSA-N
XLogP2.13
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
CID 15404531
(1S,4S)-7,7-dimethyl-1-(pyrrolidin-1-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
CID 23375570
(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl) (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 91603139
CID 53427530
CID 53427530
[2,5-dioxo-3,4-di(propan-2-ylidene)pyrrolidin-1-yl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 89006828
[[(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyloxy-diethylstannyl] [(1R,4S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
CID 124629749
CID 175872146
CID 175872146
[methoxy(dimethyl)-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 139975023
[(Z)-[(3E)-3-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxyimino]butan-2-ylidene]amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 20811032
(1S)-1-[(2-hydroxyoxaziridin-3-yl)sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 91476329
[cyclohexyl-(2-cyclopentyl-2-oxoethyl)-methyl-λ4-sulfanyl] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
CID 139912238
(1S,4S)-1-(1,5-dioxa-9-azaspiro[5.5]undecan-9-ylsulfonylmethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 98193234

Frequently Asked Questions

What is the IUPAC name of piperidin-1-yl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The IUPAC name of piperidin-1-yl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (CID 139462769) is piperidin-1-yl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.
What is the SMILES notation for piperidin-1-yl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The canonical SMILES for piperidin-1-yl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is CC1(C)C2CCC1(CS(=O)(=O)ON1CCCCC1)C(=O)C2.
What is the InChIKey of piperidin-1-yl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The InChIKey is KKSHVRXAQMLKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO4S/c1-14(2)12-6-7-15(14,13(17)10-12)11-21(18,19)20-16-8-4-3-5-9-16/h12H,3-11H2,1-2H3.
What are the key properties of piperidin-1-yl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
piperidin-1-yl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate has a molecular weight of 315.44 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-1-yl (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is sourced from PubChem (CID 139462769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).