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917344-75-3 molecular structure
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tert-butyl N-[1-(2-hydroxypropyl)piperidin-4-yl]carbamate

ChemBase ID: 65934
Molecular Formular: C13H26N2O3
Molecular Mass: 258.35714
Monoisotopic Mass: 258.1943427
SMILES and InChIs

SMILES:
C1CN(CCC1NC(=O)OC(C)(C)C)CC(C)O
Canonical SMILES:
CC(CN1CCC(CC1)NC(=O)OC(C)(C)C)O
InChI:
InChI=1S/C13H26N2O3/c1-10(16)9-15-7-5-11(6-8-15)14-12(17)18-13(2,3)4/h10-11,16H,5-9H2,1-4H3,(H,14,17)
InChIKey:
RILCRPPNPSBVRQ-UHFFFAOYSA-N

Cite this record

CBID:65934 http://www.chembase.cn/molecule-65934.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[1-(2-hydroxypropyl)piperidin-4-yl]carbamate
IUPAC Traditional name
tert-butyl N-[1-(2-hydroxypropyl)piperidin-4-yl]carbamate
Synonyms
tert-Butyl 1-(2-hydroxypropyl)-piperidin-4-ylcarbamate
CAS Number
917344-75-3
891494-65-8
MDL Number
MFCD21648271
PubChem SID
162031673
PubChem CID
56973353

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 56973353 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.964752  H Acceptors
H Donor LogD (pH = 5.5) -2.3070245 
LogD (pH = 7.4) -0.568067  Log P 0.6199177 
Molar Refractivity 70.954 cm3 Polarizability 28.005745 Å3
Polar Surface Area 61.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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