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128811-37-0 molecular structure
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tert-butyl (2R)-2-(hydroxymethyl)-5-oxopyrrolidine-1-carboxylate

ChemBase ID: 288689
Molecular Formular: C10H17NO4
Molecular Mass: 215.24628
Monoisotopic Mass: 215.11575803
SMILES and InChIs

SMILES:
O=C1CC[C@H](CO)N1C(=O)OC(C)(C)C
Canonical SMILES:
OC[C@H]1CCC(=O)N1C(=O)OC(C)(C)C
InChI:
InChI=1S/C10H17NO4/c1-10(2,3)15-9(14)11-7(6-12)4-5-8(11)13/h7,12H,4-6H2,1-3H3/t7-/m1/s1
InChIKey:
NYYVBJAPYGKIEN-SSDOTTSWSA-N

Cite this record

CBID:288689 http://www.chembase.cn/molecule-288689.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (2R)-2-(hydroxymethyl)-5-oxopyrrolidine-1-carboxylate
IUPAC Traditional name
tert-butyl (2R)-2-(hydroxymethyl)-5-oxopyrrolidine-1-carboxylate
Synonyms
Boc-D-Pyroglutaminol
CAS Number
128811-37-0
PubChem SID
180674220
PubChem CID
13195227

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD211510 Please log in.
Data Source Data ID
PubChem 13195227 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.070411  H Acceptors
H Donor LogD (pH = 5.5) 0.45191485 
LogD (pH = 7.4) 0.45191485  Log P 0.45191485 
Molar Refractivity 53.2155 cm3 Polarizability 21.102367 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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