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1240582-19-7 molecular structure
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2-[(2S)-4-[(tert-butoxy)carbonyl]-2-methylpiperazin-1-yl]acetic acid

ChemBase ID: 815191
Molecular Formular: C12H22N2O4
Molecular Mass: 258.31408
Monoisotopic Mass: 258.15795719
SMILES and InChIs

SMILES:
C(C(=O)O)N1[C@H](CN(CC1)C(=O)OC(C)(C)C)C
Canonical SMILES:
OC(=O)CN1CCN(C[C@@H]1C)C(=O)OC(C)(C)C
InChI:
InChI=1S/C12H22N2O4/c1-9-7-14(11(17)18-12(2,3)4)6-5-13(9)8-10(15)16/h9H,5-8H2,1-4H3,(H,15,16)/t9-/m0/s1
InChIKey:
DTPBLKDYIFKPAT-VIFPVBQESA-N

Cite this record

CBID:815191 http://www.chembase.cn/molecule-815191.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2S)-4-[(tert-butoxy)carbonyl]-2-methylpiperazin-1-yl]acetic acid
IUPAC Traditional name
[(2S)-4-(tert-butoxycarbonyl)-2-methylpiperazin-1-yl]acetic acid
Synonyms
(S)-2-(4-(tert-butoxycarbonyl)-2-methylpiperazin-1-yl)acetic acid
CAS Number
1240582-19-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O37454 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O37454 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polar Surface Area 70.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 1.1260289 
H Acceptors H Donor
LogD (pH = 5.5) -1.8749706  LogD (pH = 7.4) -2.0111547 
Log P -1.8733226  Molar Refractivity 66.242 cm3
Polarizability 26.11181 Å3

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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