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455955-08-5 molecular structure
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1-[(tert-butoxy)carbonyl]-2-phenylpyrrolidine-3-carboxylic acid

ChemBase ID: 811134
Molecular Formular: C16H21NO4
Molecular Mass: 291.34224
Monoisotopic Mass: 291.14705816
SMILES and InChIs

SMILES:
N1(C(C(CC1)C(=O)O)c1ccccc1)C(=O)OC(C)(C)C
Canonical SMILES:
OC(=O)C1CCN(C1c1ccccc1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-10-9-12(14(18)19)13(17)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,18,19)
InChIKey:
JNMGJNQZIAVFJE-UHFFFAOYSA-N

Cite this record

CBID:811134 http://www.chembase.cn/molecule-811134.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(tert-butoxy)carbonyl]-2-phenylpyrrolidine-3-carboxylic acid
IUPAC Traditional name
1-(tert-butoxycarbonyl)-2-phenylpyrrolidine-3-carboxylic acid
Synonyms
2-PHENYL-PYRROLIDINE-1,3-DICARBOXYLIC ACID 1-TERT-BUTYL ESTER
CAS Number
455955-08-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O30215 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.429624  H Acceptors
H Donor LogD (pH = 5.5) 1.554689 
LogD (pH = 7.4) -0.20598571  Log P 2.6590042 
Molar Refractivity 77.5982 cm3 Polarizability 30.446596 Å3
Polar Surface Area 66.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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