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1240582-47-1 molecular structure
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2-[(3R)-4-[(tert-butoxy)carbonyl]-3-(2-methylpropyl)piperazin-1-yl]acetic acid

ChemBase ID: 815209
Molecular Formular: C15H28N2O4
Molecular Mass: 300.39382
Monoisotopic Mass: 300.20490739
SMILES and InChIs

SMILES:
C(C(=O)O)N1C[C@H](N(CC1)C(=O)OC(C)(C)C)CC(C)C
Canonical SMILES:
CC(C[C@@H]1CN(CCN1C(=O)OC(C)(C)C)CC(=O)O)C
InChI:
InChI=1S/C15H28N2O4/c1-11(2)8-12-9-16(10-13(18)19)6-7-17(12)14(20)21-15(3,4)5/h11-12H,6-10H2,1-5H3,(H,18,19)/t12-/m1/s1
InChIKey:
BNZSQBROEOAYTO-GFCCVEGCSA-N

Cite this record

CBID:815209 http://www.chembase.cn/molecule-815209.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-(2-methylpropyl)piperazin-1-yl]acetic acid
IUPAC Traditional name
[(3R)-4-(tert-butoxycarbonyl)-3-(2-methylpropyl)piperazin-1-yl]acetic acid
Synonyms
(R)-2-(4-(tert-butoxycarbonyl)-3-isobutylpiperazin-1-yl)acetic acid
CAS Number
1240582-47-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O37472 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O37472 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.3817391  H Acceptors
H Donor LogD (pH = 5.5) -0.6211488 
LogD (pH = 7.4) -0.70584714  Log P -0.6203598 
Molar Refractivity 79.9156 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

INTERNET

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