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1060813-80-0 molecular structure
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2-[(2R)-2-benzyl-4-[(tert-butoxy)carbonyl]piperazin-1-yl]acetic acid

ChemBase ID: 815238
Molecular Formular: C18H26N2O4
Molecular Mass: 334.41004
Monoisotopic Mass: 334.18925732
SMILES and InChIs

SMILES:
C(C(=O)O)N1[C@@H](CN(CC1)C(=O)OC(C)(C)C)Cc1ccccc1
Canonical SMILES:
OC(=O)CN1CCN(C[C@H]1Cc1ccccc1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C18H26N2O4/c1-18(2,3)24-17(23)20-10-9-19(13-16(21)22)15(12-20)11-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,21,22)/t15-/m1/s1
InChIKey:
FBNZRVRZDZBJMS-OAHLLOKOSA-N

Cite this record

CBID:815238 http://www.chembase.cn/molecule-815238.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2R)-2-benzyl-4-[(tert-butoxy)carbonyl]piperazin-1-yl]acetic acid
IUPAC Traditional name
[(2R)-2-benzyl-4-(tert-butoxycarbonyl)piperazin-1-yl]acetic acid
Synonyms
(R)-2-(2-benzyl-4-(tert-butoxycarbonyl)piperazin-1-yl)acetic acid
CAS Number
1060813-80-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O37501 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.3314937  H Acceptors
H Donor LogD (pH = 5.5) -0.23146667 
LogD (pH = 7.4) -0.27821583  Log P -0.23107983 
Molar Refractivity 90.861 cm3 Polarizability 35.65049 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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