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113490-76-9 molecular structure
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methyl (2S,4R)-4-(benzyloxy)pyrrolidine-2-carboxylate

ChemBase ID: 804080
Molecular Formular: C13H17NO3
Molecular Mass: 235.27898
Monoisotopic Mass: 235.12084341
SMILES and InChIs

SMILES:
N1[C@@H](C[C@H](C1)OCc1ccccc1)C(=O)OC
Canonical SMILES:
COC(=O)[C@H]1NC[C@@H](C1)OCc1ccccc1
InChI:
InChI=1S/C13H17NO3/c1-16-13(15)12-7-11(8-14-12)17-9-10-5-3-2-4-6-10/h2-6,11-12,14H,7-9H2,1H3/t11-,12+/m1/s1
InChIKey:
GYBYGFMCYASWNS-NEPJUHHUSA-N

Cite this record

CBID:804080 http://www.chembase.cn/molecule-804080.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2S,4R)-4-(benzyloxy)pyrrolidine-2-carboxylate
IUPAC Traditional name
methyl (2S,4R)-4-(benzyloxy)pyrrolidine-2-carboxylate
Synonyms
(2S,4R)-4-BENZYLOXY-PYRROLIDINE-2-CARBOXYLIC ACID METHYL ESTER
CAS Number
113490-76-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O20932 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O20932 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.04724014  LogD (pH = 7.4) 1.1899143 
Log P 1.2686547  Molar Refractivity 63.5151 cm3
Polarizability 25.470585 Å3 Polar Surface Area 47.56 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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