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1240589-12-1 molecular structure
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2-[(3R)-4-[(tert-butoxy)carbonyl]-3-methylpiperazin-1-yl]acetic acid

ChemBase ID: 815186
Molecular Formular: C12H22N2O4
Molecular Mass: 258.31408
Monoisotopic Mass: 258.15795719
SMILES and InChIs

SMILES:
C(C(=O)O)N1C[C@H](N(CC1)C(=O)OC(C)(C)C)C
Canonical SMILES:
OC(=O)CN1CCN([C@@H](C1)C)C(=O)OC(C)(C)C
InChI:
InChI=1S/C12H22N2O4/c1-9-7-13(8-10(15)16)5-6-14(9)11(17)18-12(2,3)4/h9H,5-8H2,1-4H3,(H,15,16)/t9-/m1/s1
InChIKey:
BASWBFJSUVXIOZ-SECBINFHSA-N

Cite this record

CBID:815186 http://www.chembase.cn/molecule-815186.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(3R)-4-[(tert-butoxy)carbonyl]-3-methylpiperazin-1-yl]acetic acid
IUPAC Traditional name
[(3R)-4-(tert-butoxycarbonyl)-3-methylpiperazin-1-yl]acetic acid
Synonyms
(R)-2-(4-(tert-butoxycarbonyl)-3-methylpiperazin-1-yl)acetic acid
CAS Number
1240589-12-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O37448 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O37448 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.1329678  H Acceptors
H Donor LogD (pH = 5.5) -1.8764862 
LogD (pH = 7.4) -2.0053506  Log P -1.8749856 
Molar Refractivity 66.242 cm3 Polarizability 26.11181 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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