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1060813-93-5 molecular structure
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3-{4-[(tert-butoxy)carbonyl]-2-methylpiperazin-1-yl}propanoic acid

ChemBase ID: 815261
Molecular Formular: C13H24N2O4
Molecular Mass: 272.34066
Monoisotopic Mass: 272.17360726
SMILES and InChIs

SMILES:
C(=O)(CCN1C(CN(CC1)C(=O)OC(C)(C)C)C)O
Canonical SMILES:
OC(=O)CCN1CCN(CC1C)C(=O)OC(C)(C)C
InChI:
InChI=1S/C13H24N2O4/c1-10-9-15(12(18)19-13(2,3)4)8-7-14(10)6-5-11(16)17/h10H,5-9H2,1-4H3,(H,16,17)
InChIKey:
WTDJNKSAVVRASP-UHFFFAOYSA-N

Cite this record

CBID:815261 http://www.chembase.cn/molecule-815261.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{4-[(tert-butoxy)carbonyl]-2-methylpiperazin-1-yl}propanoic acid
IUPAC Traditional name
3-[4-(tert-butoxycarbonyl)-2-methylpiperazin-1-yl]propanoic acid
Synonyms
3-(4-(tert-butoxycarbonyl)-2-methylpiperazin-1-yl)propanoic acid
CAS Number
1060813-93-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O37524 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O37524 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3117378  H Acceptors
H Donor LogD (pH = 5.5) -1.6215339 
LogD (pH = 7.4) -1.786522  Log P -1.6246743 
Molar Refractivity 70.9414 cm3 Polarizability 27.940956 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

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PATENTS

PATENTS

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INTERNET

INTERNET

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