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1211596-58-5 molecular structure
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tert-butyl 3-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate

ChemBase ID: 799015
Molecular Formular: C16H23NO3
Molecular Mass: 277.35872
Monoisotopic Mass: 277.1677936
SMILES and InChIs

SMILES:
N1(CC(CC1)c1cc(ccc1)CO)C(=O)OC(C)(C)C
Canonical SMILES:
OCc1cccc(c1)C1CCN(C1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C16H23NO3/c1-16(2,3)20-15(19)17-8-7-14(10-17)13-6-4-5-12(9-13)11-18/h4-6,9,14,18H,7-8,10-11H2,1-3H3
InChIKey:
HSRWXNFDHBFNLE-UHFFFAOYSA-N

Cite this record

CBID:799015 http://www.chembase.cn/molecule-799015.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 3-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate
IUPAC Traditional name
tert-butyl 3-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate
Synonyms
tert-butyl 3-(3-(hydroxymethyl)phenyl)pyrrolidine-1-carboxylate
CAS Number
1211596-58-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O13182 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O13182 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.997731  H Acceptors
H Donor LogD (pH = 5.5) 2.227539 
LogD (pH = 7.4) 2.227539  Log P 2.227539 
Molar Refractivity 78.612 cm3 Polarizability 30.527205 Å3
Polar Surface Area 49.77 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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