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669713-96-6 molecular structure
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3-{1-[(tert-butoxy)carbonyl]piperidin-2-yl}propanoic acid

ChemBase ID: 287472
Molecular Formular: C13H23NO4
Molecular Mass: 257.32602
Monoisotopic Mass: 257.16270822
SMILES and InChIs

SMILES:
O=C(CCC1N(C(=O)OC(C)(C)C)CCCC1)O
Canonical SMILES:
OC(=O)CCC1CCCCN1C(=O)OC(C)(C)C
InChI:
InChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-9-5-4-6-10(14)7-8-11(15)16/h10H,4-9H2,1-3H3,(H,15,16)
InChIKey:
BRQMDBOVDLUBAI-UHFFFAOYSA-N

Cite this record

CBID:287472 http://www.chembase.cn/molecule-287472.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{1-[(tert-butoxy)carbonyl]piperidin-2-yl}propanoic acid
IUPAC Traditional name
3-[1-(tert-butoxycarbonyl)piperidin-2-yl]propanoic acid
Synonyms
1-Boc-2-(2-Carboxyethyl)piperidine
1-BOC-PIPERIDIN-2-YLPROPIONIC ACID
CAS Number
669713-96-6
PubChem SID
180673003
PubChem CID
2756823

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2756823 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.644701  H Acceptors
H Donor LogD (pH = 5.5) 1.0929948 
LogD (pH = 7.4) -0.68443835  Log P 2.004105 
Molar Refractivity 67.0397 cm3 Polarizability 26.41152 Å3
Polar Surface Area 66.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% 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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