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136552-06-2 molecular structure
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(2S)-1-{[(9H-fluoren-9-yl)methoxy]carbonyl}azetidine-2-carboxylic acid

ChemBase ID: 796883
Molecular Formular: C19H17NO4
Molecular Mass: 323.34258
Monoisotopic Mass: 323.11575803
SMILES and InChIs

SMILES:
C1[C@H](N(C1)C(=O)OCC1c2ccccc2c2ccccc12)C(=O)O
Canonical SMILES:
OC(=O)[C@@H]1CCN1C(=O)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C19H17NO4/c21-18(22)17-9-10-20(17)19(23)24-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16-17H,9-11H2,(H,21,22)/t17-/m0/s1
InChIKey:
BXRZCDISGRVJCA-KRWDZBQOSA-N

Cite this record

CBID:796883 http://www.chembase.cn/molecule-796883.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-1-{[(9H-fluoren-9-yl)methoxy]carbonyl}azetidine-2-carboxylic acid
IUPAC Traditional name
(2S)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]azetidine-2-carboxylic acid
Synonyms
(S)-1-(((9H-Fluoren-9-yl)Methoxy)carbonyl)azetidine-2-carboxylic acid
CAS Number
136552-06-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O4781 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O4781 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.691666  H Acceptors
H Donor LogD (pH = 5.5) 0.99376184 
LogD (pH = 7.4) -0.5081918  Log P 2.80062 
Molar Refractivity 87.6216 cm3 Polarizability 35.10655 Å3
Polar Surface Area 66.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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