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1240582-48-2 molecular structure
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3-[(3R)-4-[(tert-butoxy)carbonyl]-3-methylpiperazin-1-yl]propanoic acid

ChemBase ID: 815257
Molecular Formular: C13H24N2O4
Molecular Mass: 272.34066
Monoisotopic Mass: 272.17360726
SMILES and InChIs

SMILES:
C(=O)(CCN1C[C@H](N(CC1)C(=O)OC(C)(C)C)C)O
Canonical SMILES:
OC(=O)CCN1CCN([C@@H](C1)C)C(=O)OC(C)(C)C
InChI:
InChI=1S/C13H24N2O4/c1-10-9-14(6-5-11(16)17)7-8-15(10)12(18)19-13(2,3)4/h10H,5-9H2,1-4H3,(H,16,17)/t10-/m1/s1
InChIKey:
HDGGNRDBQUUAMZ-SNVBAGLBSA-N

Cite this record

CBID:815257 http://www.chembase.cn/molecule-815257.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(3R)-4-[(tert-butoxy)carbonyl]-3-methylpiperazin-1-yl]propanoic acid
IUPAC Traditional name
3-[(3R)-4-(tert-butoxycarbonyl)-3-methylpiperazin-1-yl]propanoic acid
Synonyms
(R)-3-(4-(tert-butoxycarbonyl)-3-methylpiperazin-1-yl)propanoic acid
CAS Number
1240582-48-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O37520 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O37520 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.317029  H Acceptors
H Donor LogD (pH = 5.5) -1.6250708 
LogD (pH = 7.4) -1.7785587  Log P -1.628434 
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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