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928025-62-1 molecular structure
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tert-butyl (3S)-3-(2-methylpropyl)piperazine-1-carboxylate

ChemBase ID: 799812
Molecular Formular: C13H26N2O2
Molecular Mass: 242.35774
Monoisotopic Mass: 242.19942808
SMILES and InChIs

SMILES:
C1[C@@H](NCCN1C(=O)OC(C)(C)C)CC(C)C
Canonical SMILES:
CC(C[C@@H]1NCCN(C1)C(=O)OC(C)(C)C)C
InChI:
InChI=1S/C13H26N2O2/c1-10(2)8-11-9-15(7-6-14-11)12(16)17-13(3,4)5/h10-11,14H,6-9H2,1-5H3/t11-/m0/s1
InChIKey:
LSZJZDBPJNYEIE-NSHDSACASA-N

Cite this record

CBID:799812 http://www.chembase.cn/molecule-799812.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (3S)-3-(2-methylpropyl)piperazine-1-carboxylate
IUPAC Traditional name
tert-butyl (3S)-3-(2-methylpropyl)piperazine-1-carboxylate
Synonyms
(S)-tert-butyl 3-isobutylpiperazine-1-carboxylate
CAS Number
928025-62-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O14853 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O14853 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) -0.23888414  LogD (pH = 7.4) 1.4952272 
Log P 2.2250714  Molar Refractivity 68.5363 cm3
Polarizability 27.371313 Å3 Polar Surface Area 41.57 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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