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885274-05-5 molecular structure
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3-{4-[(tert-butoxy)carbonyl]morpholin-3-yl}propanoic acid

ChemBase ID: 811978
Molecular Formular: C12H21NO5
Molecular Mass: 259.29884
Monoisotopic Mass: 259.14197278
SMILES and InChIs

SMILES:
C1(COCCN1C(=O)OC(C)(C)C)CCC(=O)O
Canonical SMILES:
OC(=O)CCC1COCCN1C(=O)OC(C)(C)C
InChI:
InChI=1S/C12H21NO5/c1-12(2,3)18-11(16)13-6-7-17-8-9(13)4-5-10(14)15/h9H,4-8H2,1-3H3,(H,14,15)
InChIKey:
PNHILSYMESMDIU-UHFFFAOYSA-N

Cite this record

CBID:811978 http://www.chembase.cn/molecule-811978.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{4-[(tert-butoxy)carbonyl]morpholin-3-yl}propanoic acid
IUPAC Traditional name
3-[4-(tert-butoxycarbonyl)morpholin-3-yl]propanoic acid
Synonyms
4-BOC-3-(2-CARBOXY-ETHYL)-MORPHOLINE
CAS Number
885274-05-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O31649 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O31649 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.443685  H Acceptors
H Donor LogD (pH = 5.5) -0.15618248 
LogD (pH = 7.4) -1.918709  Log P 0.9352385 
Molar Refractivity 63.9722 cm3 Polarizability 25.324913 Å3
Polar Surface Area 76.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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