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714971-28-5 molecular structure
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tert-butyl (3S)-3-(hydroxymethyl)morpholine-4-carboxylate

ChemBase ID: 799387
Molecular Formular: C10H19NO4
Molecular Mass: 217.26216
Monoisotopic Mass: 217.13140809
SMILES and InChIs

SMILES:
[C@@H]1(COCCN1C(=O)OC(C)(C)C)CO
Canonical SMILES:
OC[C@H]1COCCN1C(=O)OC(C)(C)C
InChI:
InChI=1S/C10H19NO4/c1-10(2,3)15-9(13)11-4-5-14-7-8(11)6-12/h8,12H,4-7H2,1-3H3/t8-/m0/s1
InChIKey:
AIQSXVGBMCJQAG-QMMMGPOBSA-N

Cite this record

CBID:799387 http://www.chembase.cn/molecule-799387.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (3S)-3-(hydroxymethyl)morpholine-4-carboxylate
IUPAC Traditional name
tert-butyl (3S)-3-(hydroxymethyl)morpholine-4-carboxylate
Synonyms
(S)-tert-butyl 3-(hydroxymethyl)morpholine-4-carboxylate
TERT-BUTYL (3S)-3-(HYDROXYMETHYL)MORPHOLINE-4-CARBOXYLATE

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.016457  H Acceptors
H Donor LogD (pH = 5.5) 0.24147919 
LogD (pH = 7.4) 0.24147919  Log P 0.24147919 
Molar Refractivity 54.7255 cm3 Polarizability 21.70826 Å3
Polar Surface Area 59.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
96% 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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