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1240588-02-6 molecular structure
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3-[(3R)-4-[(tert-butoxy)carbonyl]-3-(propan-2-yl)piperazin-1-yl]propanoic acid

ChemBase ID: 815269
Molecular Formular: C15H28N2O4
Molecular Mass: 300.39382
Monoisotopic Mass: 300.20490739
SMILES and InChIs

SMILES:
C(=O)(CCN1C[C@H](N(CC1)C(=O)OC(C)(C)C)C(C)C)O
Canonical SMILES:
OC(=O)CCN1CCN([C@@H](C1)C(C)C)C(=O)OC(C)(C)C
InChI:
InChI=1S/C15H28N2O4/c1-11(2)12-10-16(7-6-13(18)19)8-9-17(12)14(20)21-15(3,4)5/h11-12H,6-10H2,1-5H3,(H,18,19)/t12-/m0/s1
InChIKey:
VDZYMMGKDGZPMD-LBPRGKRZSA-N

Cite this record

CBID:815269 http://www.chembase.cn/molecule-815269.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-(propan-2-yl)piperazin-1-yl]propanoic acid
IUPAC Traditional name
3-[(3R)-4-(tert-butoxycarbonyl)-3-isopropylpiperazin-1-yl]propanoic acid
Synonyms
(R)-3-(4-(tert-butoxycarbonyl)-3-isopropylpiperazin-1-yl)propanoic acid
CAS Number
1240588-02-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O37532 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O37532 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4755824  H Acceptors
H Donor LogD (pH = 5.5) -0.7532343 
LogD (pH = 7.4) -0.82616645  Log P -0.7532651 
Molar Refractivity 79.937 cm3 Polarizability 31.604488 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

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