Home > Compound List > Compound details
349404-53-1 molecular structure
click picture or here to close

ethyl 1-(3-chloropropanoyl)piperidine-4-carboxylate

ChemBase ID: 60556
Molecular Formular: C11H18ClNO3
Molecular Mass: 247.71852
Monoisotopic Mass: 247.09752112
SMILES and InChIs

SMILES:
N1(C(=O)CCCl)CCC(C(=O)OCC)CC1
Canonical SMILES:
ClCCC(=O)N1CCC(CC1)C(=O)OCC
InChI:
InChI=1S/C11H18ClNO3/c1-2-16-11(15)9-4-7-13(8-5-9)10(14)3-6-12/h9H,2-8H2,1H3
InChIKey:
RQAVOJRSNJZSIB-UHFFFAOYSA-N

Cite this record

CBID:60556 http://www.chembase.cn/molecule-60556.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 1-(3-chloropropanoyl)piperidine-4-carboxylate
IUPAC Traditional name
ethyl 1-(3-chloropropanoyl)piperidine-4-carboxylate
Synonyms
Ethyl 1-(3-chloropropanoyl)piperidine-4-carboxylate
ethyl 1-(3-chloropropanoyl)-4-piperidinecarboxylate
CAS Number
349404-53-1
MDL Number
MFCD02973961
PubChem SID
162026297
PubChem CID
3333874

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3333874 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.76723295  LogD (pH = 7.4) 0.767233 
Log P 0.767233  Molar Refractivity 61.6115 cm3
Polarizability 24.143778 Å3 Polar Surface Area 46.61 Å2
Rotatable Bonds Lipinski's Rule of Five true 

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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle