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474317-64-1 molecular structure
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(3R,4S)-1-benzyl-4-(methoxycarbonyl)pyrrolidine-3-carboxylic acid

ChemBase ID: 16217
Molecular Formular: C14H17NO4
Molecular Mass: 263.28908
Monoisotopic Mass: 263.11575803
SMILES and InChIs

SMILES:
[C@H]1([C@@H](CN(C1)Cc1ccccc1)C(=O)OC)C(=O)O
Canonical SMILES:
COC(=O)[C@@H]1CN(C[C@@H]1C(=O)O)Cc1ccccc1
InChI:
InChI=1S/C14H17NO4/c1-19-14(18)12-9-15(8-11(12)13(16)17)7-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,(H,16,17)/t11-,12+/m0/s1
InChIKey:
YCRKEXYTCFTDDC-NWDGAFQWSA-N

Cite this record

CBID:16217 http://www.chembase.cn/molecule-16217.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,4S)-1-benzyl-4-(methoxycarbonyl)pyrrolidine-3-carboxylic acid
IUPAC Traditional name
(3R,4S)-1-benzyl-4-(methoxycarbonyl)pyrrolidine-3-carboxylic acid
Synonyms
(cis-racemic)-1-Benzylpyrrolidine-3,4-dicarboxylic acid monomethyl ester
CAS Number
474317-64-1
MDL Number
MFCD09965876
PubChem SID
160979524
PubChem CID
26188810

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 26188810 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3753176  H Acceptors
H Donor LogD (pH = 5.5) -1.5082808 
LogD (pH = 7.4) -1.5119543  Log P -1.5066158 
Molar Refractivity 69.0826 cm3 Polarizability 27.157335 Å3
Polar Surface Area 66.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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