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763109-79-1 molecular structure
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2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-2-(thiophen-2-yl)acetic acid

ChemBase ID: 76205
Molecular Formular: C15H22N2O4S
Molecular Mass: 326.41118
Monoisotopic Mass: 326.13002819
SMILES and InChIs

SMILES:
N1(C(=O)OC(C)(C)C)CCN(C(c2cccs2)C(=O)O)CC1
Canonical SMILES:
O=C(N1CCN(CC1)C(c1cccs1)C(=O)O)OC(C)(C)C
InChI:
InChI=1S/C15H22N2O4S/c1-15(2,3)21-14(20)17-8-6-16(7-9-17)12(13(18)19)11-5-4-10-22-11/h4-5,10,12H,6-9H2,1-3H3,(H,18,19)
InChIKey:
KWTSCMYQUNEKPA-UHFFFAOYSA-N

Cite this record

CBID:76205 http://www.chembase.cn/molecule-76205.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-2-(thiophen-2-yl)acetic acid
IUPAC Traditional name
[4-(tert-butoxycarbonyl)piperazin-1-yl](thiophen-2-yl)acetic acid
Synonyms
2-{4-[(tert-butyl)oxycarbonyl]piperazinyl}-2-(2-thienyl)acetic acid
2-(4-BOC-PIPERAZINYL)-2-(2-THIENYL)ACETIC ACID
CAS Number
763109-79-1
MDL Number
MFCD01862504
PubChem SID
162041113
PubChem CID
2762253

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2762253 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0213008  H Acceptors
H Donor LogD (pH = 5.5) 0.38697502 
LogD (pH = 7.4) -0.8479333  Log P 0.5130868 
Molar Refractivity 83.071 cm3 Polarizability 32.52721 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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