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164251540 molecular structure
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potassium 1-{4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl}piperidine-3-carboxylate

ChemBase ID: 195630
Molecular Formular: C17H24KNO4
Molecular Mass: 345.47506
Monoisotopic Mass: 345.13423993
SMILES and InChIs

SMILES:
C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)N1CC(C(=O)[O-])CCC1.[K+]
Canonical SMILES:
[O-]C(=O)C1CCCN(C1)C(=O)C12CCC(C2(C)C)(C(=O)C1)C.[K+]
InChI:
InChI=1S/C17H25NO4.K/c1-15(2)16(3)6-7-17(15,9-12(16)19)14(22)18-8-4-5-11(10-18)13(20)21;/h11H,4-10H2,1-3H3,(H,20,21);/q;+1/p-1
InChIKey:
UOQAPUJEOBTACR-UHFFFAOYSA-M

Cite this record

CBID:195630 http://www.chembase.cn/molecule-195630.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
potassium 1-{4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl}piperidine-3-carboxylate
IUPAC Traditional name
potassium 1-{4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carbonyl}piperidine-3-carboxylate
PubChem SID
164251540
PubChem CID
23692127

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23692127 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.4474783  H Acceptors
H Donor LogD (pH = 5.5) 0.82608855 
LogD (pH = 7.4) -0.9368943  Log P 1.914153 
Molar Refractivity 91.3649 cm3 Polarizability 31.582468 Å3
Polar Surface Area 77.51 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Salt Data
K+ expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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