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868689-63-8 molecular structure
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(2S)-4-[(tert-butoxy)carbonyl]morpholine-2-carboxylic acid

ChemBase ID: 68165
Molecular Formular: C10H17NO5
Molecular Mass: 231.24568
Monoisotopic Mass: 231.11067265
SMILES and InChIs

SMILES:
N1(C[C@H](OCC1)C(=O)O)C(=O)OC(C)(C)C
Canonical SMILES:
OC(=O)[C@H]1OCCN(C1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C10H17NO5/c1-10(2,3)16-9(14)11-4-5-15-7(6-11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)/t7-/m0/s1
InChIKey:
LGWMTRPJZFEWCX-ZETCQYMHSA-N

Cite this record

CBID:68165 http://www.chembase.cn/molecule-68165.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-4-[(tert-butoxy)carbonyl]morpholine-2-carboxylic acid
IUPAC Traditional name
(2S)-4-(tert-butoxycarbonyl)morpholine-2-carboxylic acid
Synonyms
(S)-4-Boc-Morpholine-2-carboxylic acid
CAS Number
868689-63-8
MDL Number
MFCD06200662
PubChem SID
162033897
PubChem CID
1519383

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1519383 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.827664  H Acceptors
H Donor LogD (pH = 5.5) -1.1137277 
LogD (pH = 7.4) -2.6877058  Log P 0.56175375 
Molar Refractivity 54.5929 cm3 Polarizability 21.685844 Å3
Polar Surface Area 76.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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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