Home > Compound List > Compound details
1060813-61-7 molecular structure
click picture or here to close

2-{4-[(tert-butoxy)carbonyl]-3-(2-methylpropyl)piperazin-1-yl}acetic acid

ChemBase ID: 815207
Molecular Formular: C15H28N2O4
Molecular Mass: 300.39382
Monoisotopic Mass: 300.20490739
SMILES and InChIs

SMILES:
C(C(=O)O)N1CC(N(CC1)C(=O)OC(C)(C)C)CC(C)C
Canonical SMILES:
CC(CC1CN(CCN1C(=O)OC(C)(C)C)CC(=O)O)C
InChI:
InChI=1S/C15H28N2O4/c1-11(2)8-12-9-16(10-13(18)19)6-7-17(12)14(20)21-15(3,4)5/h11-12H,6-10H2,1-5H3,(H,18,19)
InChIKey:
BNZSQBROEOAYTO-UHFFFAOYSA-N

Cite this record

CBID:815207 http://www.chembase.cn/molecule-815207.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{4-[(tert-butoxy)carbonyl]-3-(2-methylpropyl)piperazin-1-yl}acetic acid
IUPAC Traditional name
[4-(tert-butoxycarbonyl)-3-(2-methylpropyl)piperazin-1-yl]acetic acid
Synonyms
2-(4-(tert-butoxycarbonyl)-3-isobutylpiperazin-1-yl)acetic acid
CAS Number
1060813-61-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O37470 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O37470 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.3817391  H Acceptors
H Donor LogD (pH = 5.5) -0.6211488 
LogD (pH = 7.4) -0.70584714  Log P -0.6203598 
Molar Refractivity 79.9156 cm3 Polarizability 31.604488 Å3
Polar Surface Area 70.08 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

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