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438631-77-7 molecular structure
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1-tert-butyl 3-methyl (3R)-piperazine-1,3-dicarboxylate

ChemBase ID: 800275
Molecular Formular: C11H20N2O4
Molecular Mass: 244.2875
Monoisotopic Mass: 244.14230713
SMILES and InChIs

SMILES:
C1[C@@H](NCCN1C(=O)OC(C)(C)C)C(=O)OC
Canonical SMILES:
COC(=O)[C@@H]1NCCN(C1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C11H20N2O4/c1-11(2,3)17-10(15)13-6-5-12-8(7-13)9(14)16-4/h8,12H,5-7H2,1-4H3/t8-/m1/s1
InChIKey:
QUKAHFCVKNRRBU-MRVPVSSYSA-N

Cite this record

CBID:800275 http://www.chembase.cn/molecule-800275.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-tert-butyl 3-methyl (3R)-piperazine-1,3-dicarboxylate
IUPAC Traditional name
1-tert-butyl 3-methyl (3R)-piperazine-1,3-dicarboxylate
Synonyms
(R)-Piperazine-1,3-dicarboxylic acid 1-tert-butyl ester 3-methyl ester
CAS Number
438631-77-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O15695 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O15695 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) 0.37674984  LogD (pH = 7.4) 0.39004767 
Log P 0.39021987  Molar Refractivity 61.0429 cm3
Polarizability 24.525623 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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