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912940-89-7 molecular structure
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2-[(3R)-1-[(tert-butoxy)carbonyl]piperidin-3-yl]acetic acid

ChemBase ID: 289869
Molecular Formular: C12H21NO4
Molecular Mass: 243.29944
Monoisotopic Mass: 243.14705816
SMILES and InChIs

SMILES:
O=C(O)C[C@@H]1CN(C(=O)OC(C)(C)C)CCC1
Canonical SMILES:
OC(=O)C[C@H]1CCCN(C1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-6-4-5-9(8-13)7-10(14)15/h9H,4-8H2,1-3H3,(H,14,15)/t9-/m1/s1
InChIKey:
QZYGREZDLJVVSV-SECBINFHSA-N

Cite this record

CBID:289869 http://www.chembase.cn/molecule-289869.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(3R)-1-[(tert-butoxy)carbonyl]piperidin-3-yl]acetic acid
IUPAC Traditional name
[(3R)-1-(tert-butoxycarbonyl)piperidin-3-yl]acetic acid
Synonyms
(R)-2-(1-(tert-Butoxycarbonyl)piperidin-3-yl)acetic acid
CAS Number
912940-89-7
PubChem SID
180675400
PubChem CID
1502085

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD226622 Please log in.
Data Source Data ID
PubChem 1502085 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.5856824  H Acceptors
H Donor LogD (pH = 5.5) 0.4667958 
LogD (pH = 7.4) -1.3084766  Log P 1.4299804 
Molar Refractivity 62.5685 cm3 Polarizability 24.582556 Å3
Polar Surface Area 66.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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