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1228556-99-7 molecular structure
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tert-butyl (3R)-3-(4-chlorophenyl)piperazine-1-carboxylate

ChemBase ID: 805425
Molecular Formular: C15H21ClN2O2
Molecular Mass: 296.79244
Monoisotopic Mass: 296.1291556
SMILES and InChIs

SMILES:
C1[C@H](NCCN1C(=O)OC(C)(C)C)c1ccc(cc1)Cl
Canonical SMILES:
O=C(N1CCN[C@@H](C1)c1ccc(cc1)Cl)OC(C)(C)C
InChI:
InChI=1S/C15H21ClN2O2/c1-15(2,3)20-14(19)18-9-8-17-13(10-18)11-4-6-12(16)7-5-11/h4-7,13,17H,8-10H2,1-3H3/t13-/m0/s1
InChIKey:
WWWIVVADARKSAS-ZDUSSCGKSA-N

Cite this record

CBID:805425 http://www.chembase.cn/molecule-805425.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (3R)-3-(4-chlorophenyl)piperazine-1-carboxylate
IUPAC Traditional name
tert-butyl (3R)-3-(4-chlorophenyl)piperazine-1-carboxylate
Synonyms
(R)-3-(4-CHLORO-PHENYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
CAS Number
1228556-99-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O22729 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O22729 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) 1.3816069  LogD (pH = 7.4) 2.779889 
Log P 2.942671  Molar Refractivity 79.5315 cm3
Polarizability 31.46708 Å3 Polar Surface Area 41.57 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

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