Home > Compound List > Compound details
475272-55-0 molecular structure
click picture or here to close

tert-butyl (3S)-3-benzylpiperazine-1-carboxylate

ChemBase ID: 799816
Molecular Formular: C16H24N2O2
Molecular Mass: 276.37396
Monoisotopic Mass: 276.18377802
SMILES and InChIs

SMILES:
C1[C@@H](NCCN1C(=O)OC(C)(C)C)Cc1ccccc1
Canonical SMILES:
O=C(N1CCN[C@H](C1)Cc1ccccc1)OC(C)(C)C
InChI:
InChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)18-10-9-17-14(12-18)11-13-7-5-4-6-8-13/h4-8,14,17H,9-12H2,1-3H3/t14-/m0/s1
InChIKey:
YFIAVMMGSRDLLG-AWEZNQCLSA-N

Cite this record

CBID:799816 http://www.chembase.cn/molecule-799816.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (3S)-3-benzylpiperazine-1-carboxylate
IUPAC Traditional name
tert-butyl (3S)-3-benzylpiperazine-1-carboxylate
Synonyms
(S)-tert-butyl 3-benzylpiperazine-1-carboxylate
CAS Number
475272-55-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O14857 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O14857 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) 0.55289006  LogD (pH = 7.4) 2.2144444 
Log P 2.6272876  Molar Refractivity 79.4817 cm3
Polarizability 31.441456 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle