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91419-48-6 molecular structure
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tert-butyl 4-carbamoylpiperidine-1-carboxylate

ChemBase ID: 91888
Molecular Formular: C11H20N2O3
Molecular Mass: 228.2881
Monoisotopic Mass: 228.14739251
SMILES and InChIs

SMILES:
N1(CCC(CC1)C(=O)N)C(=O)OC(C)(C)C
Canonical SMILES:
O=C(N1CCC(CC1)C(=O)N)OC(C)(C)C
InChI:
InChI=1S/C11H20N2O3/c1-11(2,3)16-10(15)13-6-4-8(5-7-13)9(12)14/h8H,4-7H2,1-3H3,(H2,12,14)
InChIKey:
YHFUWPUJUMZXBD-UHFFFAOYSA-N

Cite this record

CBID:91888 http://www.chembase.cn/molecule-91888.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-carbamoylpiperidine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-carbamoylpiperidine-1-carboxylate
Synonyms
tert-Butyl 4-carbamoylpiperidine-1-carboxylate
1-(tert-Butoxycarbonyl)-4-carbamoylpiperidine
1-(tert-Butoxycarbonyl)piperidine-4-carboxamide
4-Carbamoylpiperidine, N1-BOC protected
tert-butyl 4-carbamoylpiperidine-1-carboxylate
1-Boc-4-Piperidine carboxamide
tert-butyl 4-(aminocarbonyl)tetrahydropyridine-1(2H)-carboxylate
1-N-Boc-Piperidine-4-carboxamide
CAS Number
91419-48-6
MDL Number
MFCD02180953
PubChem SID
162078586
PubChem CID
2735646

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.373991  H Acceptors
H Donor LogD (pH = 5.5) 0.35648257 
LogD (pH = 7.4) 0.35648263  Log P 0.35648263 
Molar Refractivity 59.8926 cm3 Polarizability 23.418682 Å3
Polar Surface Area 72.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
159 - 160°C expand Show data source
163-164°C expand Show data source
Hydrophobicity(logP)
0.431 expand Show data source
Storage Warning
Irritant expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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