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454703-20-9 molecular structure
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tert-butyl 3-(methylamino)azetidine-1-carboxylate

ChemBase ID: 293474
Molecular Formular: C9H18N2O2
Molecular Mass: 186.25142
Monoisotopic Mass: 186.13682783
SMILES and InChIs

SMILES:
O=C(N1CC(NC)C1)OC(C)(C)C
Canonical SMILES:
CNC1CN(C1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)11-5-7(6-11)10-4/h7,10H,5-6H2,1-4H3
InChIKey:
CHRBSEYIEDTNSC-UHFFFAOYSA-N

Cite this record

CBID:293474 http://www.chembase.cn/molecule-293474.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 3-(methylamino)azetidine-1-carboxylate
IUPAC Traditional name
tert-butyl 3-(methylamino)azetidine-1-carboxylate
Synonyms
tert-Butyl 3-(methylamino)azetidine-1-carboxylate
CAS Number
454703-20-9
MDL Number
MFCD08752496
PubChem SID
180679005
PubChem CID
23153172

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD28769 Please log in.
Data Source Data ID
PubChem 23153172 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.36648  LogD (pH = 7.4) -0.82014614 
Log P 0.6141533  Molar Refractivity 50.1141 cm3
Polarizability 20.017399 Å3 Polar Surface Area 41.57 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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