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161511-90-6 molecular structure
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tert-butyl (2R)-2-(hydroxymethyl)azetidine-1-carboxylate

ChemBase ID: 293866
Molecular Formular: C9H17NO3
Molecular Mass: 187.23618
Monoisotopic Mass: 187.12084341
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N1CC[C@@H]1CO
Canonical SMILES:
OC[C@H]1CCN1C(=O)OC(C)(C)C
InChI:
InChI=1S/C9H17NO3/c1-9(2,3)13-8(12)10-5-4-7(10)6-11/h7,11H,4-6H2,1-3H3/t7-/m1/s1
InChIKey:
XIRUXUKRGUFEKC-SSDOTTSWSA-N

Cite this record

CBID:293866 http://www.chembase.cn/molecule-293866.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (2R)-2-(hydroxymethyl)azetidine-1-carboxylate
IUPAC Traditional name
tert-butyl (2R)-2-(hydroxymethyl)azetidine-1-carboxylate
Synonyms
(R)-1-Boc-2-Azetidinemethanol
CAS Number
161511-90-6
PubChem SID
180679397
PubChem CID
11074142

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD47214 Please log in.
Data Source Data ID
PubChem 11074142 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.087997  H Acceptors
H Donor LogD (pH = 5.5) 0.34841445 
LogD (pH = 7.4) 0.34841442  Log P 0.34841445 
Molar Refractivity 48.5474 cm3 Polarizability 19.142935 Å3
Polar Surface Area 49.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
90% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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