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405175-79-3 molecular structure
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1-benzyl 3-methyl (3R)-piperazine-1,3-dicarboxylate

ChemBase ID: 800288
Molecular Formular: C14H18N2O4
Molecular Mass: 278.30372
Monoisotopic Mass: 278.12665707
SMILES and InChIs

SMILES:
C1[C@@H](NCCN1C(=O)OCc1ccccc1)C(=O)OC
Canonical SMILES:
COC(=O)[C@@H]1NCCN(C1)C(=O)OCc1ccccc1
InChI:
InChI=1S/C14H18N2O4/c1-19-13(17)12-9-16(8-7-15-12)14(18)20-10-11-5-3-2-4-6-11/h2-6,12,15H,7-10H2,1H3/t12-/m1/s1
InChIKey:
FYKXWBBQYZXPFB-GFCCVEGCSA-N

Cite this record

CBID:800288 http://www.chembase.cn/molecule-800288.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzyl 3-methyl (3R)-piperazine-1,3-dicarboxylate
IUPAC Traditional name
1-benzyl 3-methyl (3R)-piperazine-1,3-dicarboxylate
Synonyms
(R)-Piperazine-1,3-dicarboxylic acid 1-benzyl ester 3-methyl ester
CAS Number
405175-79-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O15718 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O15718 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) 1.0472633  LogD (pH = 7.4) 1.0605612 
Log P 1.0607333  Molar Refractivity 71.8499 cm3
Polarizability 28.55303 Å3 Polar Surface Area 67.87 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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