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MFCD09040755 molecular structure
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1-{[(tert-butoxy)carbonyl]amino}azetidine-3-carboxylic acid

ChemBase ID: 280142
Molecular Formular: C9H16N2O4
Molecular Mass: 216.23434
Monoisotopic Mass: 216.111007
SMILES and InChIs

SMILES:
N1(NC(=O)OC(C)(C)C)CC(C(=O)O)C1
Canonical SMILES:
O=C(OC(C)(C)C)NN1CC(C1)C(=O)O
InChI:
InChI=1S/C9H16N2O4/c1-9(2,3)15-8(14)10-11-4-6(5-11)7(12)13/h6H,4-5H2,1-3H3,(H,10,14)(H,12,13)
InChIKey:
GNQHSNHVWQKJLT-UHFFFAOYSA-N

Cite this record

CBID:280142 http://www.chembase.cn/molecule-280142.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{[(tert-butoxy)carbonyl]amino}azetidine-3-carboxylic acid
IUPAC Traditional name
1-[(tert-butoxycarbonyl)amino]azetidine-3-carboxylic acid
Synonyms
1-[(tert-butoxycarbonyl)amino]azetidine-3-carboxylic acid
MDL Number
MFCD09040755
PubChem SID
180665673
PubChem CID
16228794

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87215 external link Add to cart Please log in.
Data Source Data ID
PubChem 16228794 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3048267  H Acceptors
H Donor LogD (pH = 5.5) -1.2120087 
LogD (pH = 7.4) -2.9514527  Log P 0.008045148 
Molar Refractivity 51.8604 cm3 Polarizability 20.546486 Å3
Polar Surface Area 78.87 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.317 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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