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1042796-13-3 molecular structure
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1-(2-ethoxyacetyl)piperidine-4-carboxylic acid

ChemBase ID: 37711
Molecular Formular: C10H17NO4
Molecular Mass: 215.24628
Monoisotopic Mass: 215.11575803
SMILES and InChIs

SMILES:
N1(C(=O)COCC)CCC(C(=O)O)CC1
Canonical SMILES:
CCOCC(=O)N1CCC(CC1)C(=O)O
InChI:
InChI=1S/C10H17NO4/c1-2-15-7-9(12)11-5-3-8(4-6-11)10(13)14/h8H,2-7H2,1H3,(H,13,14)
InChIKey:
STSLSQLHRCZXIE-UHFFFAOYSA-N

Cite this record

CBID:37711 http://www.chembase.cn/molecule-37711.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-ethoxyacetyl)piperidine-4-carboxylic acid
IUPAC Traditional name
1-(2-ethoxyacetyl)piperidine-4-carboxylic acid
Synonyms
1-(Ethoxyacetyl)piperidine-4-carboxylic acid
1-(ethoxyacetyl)-4-piperidinecarboxylic acid
4-Piperidinecarboxylic acid,1-(2-ethoxyacetyl)
CAS Number
1042796-13-3
926189-92-6
MDL Number
MFCD11053940
PubChem SID
161001018
PubChem CID
25220606

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 25220606 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 4.1724253  H Acceptors
H Donor LogD (pH = 5.5) -1.6719553 
LogD (pH = 7.4) -3.379167  Log P -0.32713914 
Molar Refractivity 53.8432 cm3 Polarizability 20.932104 Å3
Polar Surface Area 66.84 Å2

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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