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1360438-13-6 molecular structure
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oxalic acid tert-butyl 2-(piperidin-4-yl)acetate

ChemBase ID: 294675
Molecular Formular: C13H23NO6
Molecular Mass: 289.32482
Monoisotopic Mass: 289.15253746
SMILES and InChIs

SMILES:
O=C(OC(C)(C)C)CC1CCNCC1.O=C(O)C(=O)O
Canonical SMILES:
OC(=O)C(=O)O.O=C(OC(C)(C)C)CC1CCNCC1
InChI:
InChI=1S/C11H21NO2.C2H2O4/c1-11(2,3)14-10(13)8-9-4-6-12-7-5-9;3-1(4)2(5)6/h9,12H,4-8H2,1-3H3;(H,3,4)(H,5,6)
InChIKey:
PXCVMBFZUZHSPU-UHFFFAOYSA-N

Cite this record

CBID:294675 http://www.chembase.cn/molecule-294675.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
oxalic acid tert-butyl 2-(piperidin-4-yl)acetate
IUPAC Traditional name
oxalic acid tert-butyl 2-(piperidin-4-yl)acetate
Synonyms
tert-Butyl 2-(piperidin-4-yl)acetate oxalate
CAS Number
1360438-13-6
PubChem SID
180680206
PubChem CID
72206656

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD265674 Please log in.
Data Source Data ID
PubChem 72206656 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.9628725  LogD (pH = 7.4) -1.505792 
Log P 1.2686874  Molar Refractivity 56.2251 cm3
Polarizability 22.55125 Å3 Polar Surface Area 38.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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