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116339-45-8 molecular structure
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2-(3-{[(tert-butoxy)carbonyl]amino}-2-oxopyrrolidin-1-yl)acetic acid

ChemBase ID: 64615
Molecular Formular: C11H18N2O5
Molecular Mass: 258.27102
Monoisotopic Mass: 258.12157169
SMILES and InChIs

SMILES:
N1(C(=O)C(NC(=O)OC(C)(C)C)CC1)CC(=O)O
Canonical SMILES:
O=C(OC(C)(C)C)NC1CCN(C1=O)CC(=O)O
InChI:
InChI=1S/C11H18N2O5/c1-11(2,3)18-10(17)12-7-4-5-13(9(7)16)6-8(14)15/h7H,4-6H2,1-3H3,(H,12,17)(H,14,15)
InChIKey:
UYBMLDXQOFMMED-UHFFFAOYSA-N

Cite this record

CBID:64615 http://www.chembase.cn/molecule-64615.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-{[(tert-butoxy)carbonyl]amino}-2-oxopyrrolidin-1-yl)acetic acid
IUPAC Traditional name
{3-[(tert-butoxycarbonyl)amino]-2-oxopyrrolidin-1-yl}acetic acid
Synonyms
2-[3-(Boc-amino)-2-oxopyrrolidin-1-yl]acetic acid
2-(3-(tert-Butoxycarbonylamino)-2-oxopyrrolidin-1-yl)acetic acid
CAS Number
116339-45-8
MDL Number
MFCD09878668
PubChem SID
162030354
PubChem CID
15667008

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15667008 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.279368  H Acceptors
H Donor LogD (pH = 5.5) -2.639011 
LogD (pH = 7.4) -3.8669841  Log P -0.43659425 
Molar Refractivity 61.2183 cm3 Polarizability 24.06846 Å3
Polar Surface Area 95.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
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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