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154775-43-6 molecular structure
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3-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}propanoic acid

ChemBase ID: 39468
Molecular Formular: C13H23NO4
Molecular Mass: 257.32602
Monoisotopic Mass: 257.16270822
SMILES and InChIs

SMILES:
C1N(CCC(C1)CCC(=O)O)C(=O)OC(C)(C)C
Canonical SMILES:
OC(=O)CCC1CCN(CC1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-8-6-10(7-9-14)4-5-11(15)16/h10H,4-9H2,1-3H3,(H,15,16)
InChIKey:
XWZDPNBLQJCKNC-UHFFFAOYSA-N

Cite this record

CBID:39468 http://www.chembase.cn/molecule-39468.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}propanoic acid
IUPAC Traditional name
3-[1-(tert-butoxycarbonyl)piperidin-4-yl]propanoic acid
Synonyms
3-(1-Boc-piperidine-4-yl)-propionic acid
3-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}propanoic acid
3-(1-(tert-Butoxycarbonyl)piperidin-4-yl)propanoic acid
4-(2-Carboxy-ethyl)-piperidine-1-carboxylic acid tert-butyl ester
CAS Number
154775-43-6
154375-43-6
MDL Number
MFCD01861212
PubChem SID
161002775
PubChem CID
1512540

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2221684  H Acceptors
H Donor LogD (pH = 5.5) 0.4988677 
LogD (pH = 7.4) -1.2216552  Log P 1.7965953 
Molar Refractivity 67.2465 cm3 Polarizability 26.41152 Å3
Polar Surface Area 66.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
99 - 101°C expand Show data source
Hydrophobicity(logP)
2.499 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
95+% expand Show data source
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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