1-(cyclohexylmethyl)piperidine;[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid

C22H39NO4S — CID 3048629

IUPAC1-(cyclohexylmethyl)piperidine;[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
SMILESC1CCC(CN2CCCCC2)CC1.CC1(C)C2CC[C@@]1(CS(=O)(=O)O)C(=O)C2
InChIInChI=1S/C12H23N.C10H16O4S/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h12H,1-11H2;7H,3-6H2,1-2H3,(H,12,13,14)/t;7?,10-/m.1/s1
InChIKeyNYYVCTVAXPPMSJ-FHIDHQGESA-N
MW413.62 g/mol
LogP4.32
Rot. Bonds4

About 1-(cyclohexylmethyl)piperidine;[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid

1-(cyclohexylmethyl)piperidine;[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid (PubChem CID 3048629) has the molecular formula C22H39NO4S and a molecular weight of 413.62 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)piperidine;[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid.

Molecular Properties

Compound Name1-(cyclohexylmethyl)piperidine;[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
PubChem CID3048629
Molecular FormulaC22H39NO4S
Molecular Weight413.62 g/mol
Exact Mass413.26
IUPAC Name1-(cyclohexylmethyl)piperidine;[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
SMILESC1CCC(CN2CCCCC2)CC1.CC1(C)C2CC[C@@]1(CS(=O)(=O)O)C(=O)C2
InChIInChI=1S/C12H23N.C10H16O4S/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h12H,1-11H2;7H,3-6H2,1-2H3,(H,12,13,14)/t;7?,10-/m.1/s1
InChIKeyNYYVCTVAXPPMSJ-FHIDHQGESA-N
XLogP4.32
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.62
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)piperidine;[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The IUPAC name of 1-(cyclohexylmethyl)piperidine;[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid (CID 3048629) is 1-(cyclohexylmethyl)piperidine;[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid.
What is the SMILES notation for 1-(cyclohexylmethyl)piperidine;[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The canonical SMILES for 1-(cyclohexylmethyl)piperidine;[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid is C1CCC(CN2CCCCC2)CC1.CC1(C)C2CC[C@@]1(CS(=O)(=O)O)C(=O)C2.
What is the InChIKey of 1-(cyclohexylmethyl)piperidine;[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
The InChIKey is NYYVCTVAXPPMSJ-FHIDHQGESA-N. The full InChI is InChI=1S/C12H23N.C10H16O4S/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h12H,1-11H2;7H,3-6H2,1-2H3,(H,12,13,14)/t;7?,10-/m.1/s1.
What are the key properties of 1-(cyclohexylmethyl)piperidine;[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid?
1-(cyclohexylmethyl)piperidine;[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid has a molecular weight of 413.62 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)piperidine;[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid is sourced from PubChem (CID 3048629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).