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534595-51-2 molecular structure
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tert-butyl 4-[(propan-2-yl)amino]piperidine-1-carboxylate

ChemBase ID: 77822
Molecular Formular: C13H26N2O2
Molecular Mass: 242.35774
Monoisotopic Mass: 242.19942808
SMILES and InChIs

SMILES:
N1(CCC(CC1)NC(C)C)C(=O)OC(C)(C)C
Canonical SMILES:
CC(NC1CCN(CC1)C(=O)OC(C)(C)C)C
InChI:
InChI=1S/C13H26N2O2/c1-10(2)14-11-6-8-15(9-7-11)12(16)17-13(3,4)5/h10-11,14H,6-9H2,1-5H3
InChIKey:
GVPSIFSYYZXVQC-UHFFFAOYSA-N

Cite this record

CBID:77822 http://www.chembase.cn/molecule-77822.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-[(propan-2-yl)amino]piperidine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-(isopropylamino)piperidine-1-carboxylate
Synonyms
4-(Isopropylamino)piperidine, N1-BOC protected
tert-butyl 4-(propan-2-ylamino)piperidine-1-carboxylate
tert-butyl 4-(isopropylamino)piperidine-1-carboxylate
CAS Number
534595-51-2
MDL Number
MFCD07367732
PubChem SID
162103899
PubChem CID
20801236

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 20801236 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.7278434  LogD (pH = 7.4) -1.3846632 
Log P 1.5074557  Molar Refractivity 69.0123 cm3
Polarizability 27.371313 Å3 Polar Surface Area 41.57 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.865 expand Show data source
Storage Warning
Irritant expand Show data source
Purity
95% expand Show data source
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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