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1119452-31-1 molecular structure
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1-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxylic acid

ChemBase ID: 35485
Molecular Formular: C13H20N4O4
Molecular Mass: 296.3223
Monoisotopic Mass: 296.14845514
SMILES and InChIs

SMILES:
c1(nnn(c1)C1CCN(C(=O)OC(C)(C)C)CC1)C(=O)O
Canonical SMILES:
O=C(N1CCC(CC1)n1nnc(c1)C(=O)O)OC(C)(C)C
InChI:
InChI=1S/C13H20N4O4/c1-13(2,3)21-12(20)16-6-4-9(5-7-16)17-8-10(11(18)19)14-15-17/h8-9H,4-7H2,1-3H3,(H,18,19)
InChIKey:
SFMQXOOIHUKDLZ-UHFFFAOYSA-N

Cite this record

CBID:35485 http://www.chembase.cn/molecule-35485.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxylic acid
IUPAC Traditional name
1-[1-(tert-butoxycarbonyl)piperidin-4-yl]-1,2,3-triazole-4-carboxylic acid
Synonyms
1-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}-1H-1,2,3-triazole-4-carboxylic acid
1-[1-(tert-Butoxycarbonyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxylic acid
CAS Number
1119452-31-1
MDL Number
MFCD12027299
PubChem SID
160998792
PubChem CID
25219694

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 25219694 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0240886  H Acceptors
H Donor LogD (pH = 5.5) -1.4501454 
LogD (pH = 7.4) -2.481073  Log P 0.99061453 
Molar Refractivity 85.3541 cm3 Polarizability 28.335936 Å3
Polar Surface Area 97.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.125 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
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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