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216854-24-9 molecular structure
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tert-butyl N-[(3S)-1-benzylpiperidin-3-yl]carbamate

ChemBase ID: 293610
Molecular Formular: C17H26N2O2
Molecular Mass: 290.40054
Monoisotopic Mass: 290.19942808
SMILES and InChIs

SMILES:
O=C(OC(C)(C)C)N[C@@H]1CN(Cc2ccccc2)CCC1
Canonical SMILES:
O=C(OC(C)(C)C)N[C@H]1CCCN(C1)Cc1ccccc1
InChI:
InChI=1S/C17H26N2O2/c1-17(2,3)21-16(20)18-15-10-7-11-19(13-15)12-14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-13H2,1-3H3,(H,18,20)/t15-/m0/s1
InChIKey:
IJLXSEZUQISPRL-HNNXBMFYSA-N

Cite this record

CBID:293610 http://www.chembase.cn/molecule-293610.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[(3S)-1-benzylpiperidin-3-yl]carbamate
IUPAC Traditional name
tert-butyl N-[(3S)-1-benzylpiperidin-3-yl]carbamate
Synonyms
(S)-tert-Butyl (1-benzylpiperidin-3-yl)carbamate
CAS Number
216854-24-9
PubChem SID
180679141
PubChem CID
10541535

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD33691 Please log in.
Data Source Data ID
PubChem 10541535 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.56405073  LogD (pH = 7.4) 2.3326423 
Log P 3.0753207  Molar Refractivity 84.6347 cm3
Polarizability 33.282623 Å3 Polar Surface Area 41.57 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 14.925356 

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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