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315718-05-9 molecular structure
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benzyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate

ChemBase ID: 799247
Molecular Formular: C13H17NO3
Molecular Mass: 235.27898
Monoisotopic Mass: 235.12084341
SMILES and InChIs

SMILES:
N1(CC(CC1)CO)C(=O)OCc1ccccc1
Canonical SMILES:
OCC1CCN(C1)C(=O)OCc1ccccc1
InChI:
InChI=1S/C13H17NO3/c15-9-12-6-7-14(8-12)13(16)17-10-11-4-2-1-3-5-11/h1-5,12,15H,6-10H2
InChIKey:
ZRMWRJLLAVAFQP-UHFFFAOYSA-N

Cite this record

CBID:799247 http://www.chembase.cn/molecule-799247.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate
IUPAC Traditional name
benzyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate
Synonyms
benzyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate
CAS Number
315718-05-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O13619 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O13619 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.428293  H Acceptors
H Donor LogD (pH = 5.5) 1.1364765 
LogD (pH = 7.4) 1.1364764  Log P 1.1364765 
Molar Refractivity 64.338 cm3 Polarizability 25.013958 Å3
Polar Surface Area 49.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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