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203869-80-1 molecular structure
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1-[(tert-butoxy)carbonyl]-2-methylpyrrolidine-2-carboxylic acid

ChemBase ID: 62477
Molecular Formular: C11H19NO4
Molecular Mass: 229.27286
Monoisotopic Mass: 229.13140809
SMILES and InChIs

SMILES:
N1(C(=O)OC(C)(C)C)C(C(=O)O)(CCC1)C
Canonical SMILES:
O=C(N1CCCC1(C)C(=O)O)OC(C)(C)C
InChI:
InChI=1S/C11H19NO4/c1-10(2,3)16-9(15)12-7-5-6-11(12,4)8(13)14/h5-7H2,1-4H3,(H,13,14)
InChIKey:
YQXRKJHVAUKXRN-UHFFFAOYSA-N

Cite this record

CBID:62477 http://www.chembase.cn/molecule-62477.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(tert-butoxy)carbonyl]-2-methylpyrrolidine-2-carboxylic acid
IUPAC Traditional name
1-(tert-butoxycarbonyl)-2-methylpyrrolidine-2-carboxylic acid
Synonyms
2-Methyl-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester
1-Boc-2-methyl-2-pyrrolidinecarboxylic acid
Boc-α-methyl-DL-proline
Boc-α-Me-DL-Pro-OH
1-[(tert-butoxy)carbonyl]-2-methylpyrrolidine-2-carboxylic acid
1-(tert-Butoxycarbonyl)-2-methylpyrrolidine-2-carboxylic acid
1-Boc-2-甲基-2-吡咯烷羧酸
Boc-α-甲基-DL-脯氨酸
CAS Number
203869-80-1
MDL Number
MFCD03095494
Beilstein Number
5869143
PubChem SID
24885703
162028216
PubChem CID
4198035

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0025296  H Acceptors
H Donor LogD (pH = 5.5) 0.11176445 
LogD (pH = 7.4) -1.5387996  Log P 1.6188176 
Molar Refractivity 57.7727 cm3 Polarizability 22.755922 Å3
Polar Surface Area 66.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.428 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥96.0% (HPLC) expand Show data source
95% expand Show data source
95+% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C11H19NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 68691 external link
Packaging
500 mg in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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