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351002-88-5 molecular structure
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1-[(tert-butoxy)carbonyl]-2-propylpyrrolidine-2-carboxylic acid

ChemBase ID: 152614
Molecular Formular: C13H23NO4
Molecular Mass: 257.32602
Monoisotopic Mass: 257.16270822
SMILES and InChIs

SMILES:
CCCC1(CCCN1C(=O)OC(C)(C)C)C(=O)O
Canonical SMILES:
CCCC1(CCCN1C(=O)OC(C)(C)C)C(=O)O
InChI:
InChI=1S/C13H23NO4/c1-5-7-13(10(15)16)8-6-9-14(13)11(17)18-12(2,3)4/h5-9H2,1-4H3,(H,15,16)
InChIKey:
JPVUNRZZXRGUBY-UHFFFAOYSA-N

Cite this record

CBID:152614 http://www.chembase.cn/molecule-152614.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(tert-butoxy)carbonyl]-2-propylpyrrolidine-2-carboxylic acid
IUPAC Traditional name
1-(tert-butoxycarbonyl)-2-propylpyrrolidine-2-carboxylic acid
Synonyms
Boc-α-propyl-DL-proline
Boc-α-propyl-DL-Pro-OH
Boc-α-丙基-DL-脯氨酸
CAS Number
351002-88-5
MDL Number
MFCD03095431
PubChem SID
162246759
24890170
PubChem CID
4205688

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
95566 external link Add to cart Please log in.
Data Source Data ID
PubChem 4205688 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.116293  H Acceptors
H Donor LogD (pH = 5.5) 1.1877056 
LogD (pH = 7.4) -0.50271785  Log P 2.5859087 
Molar Refractivity 66.8977 cm3 Polarizability 26.41152 Å3
Polar Surface Area 66.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥90% (HPLC) expand Show data source
Grade
technical expand Show data source
Empirical Formula (Hill Notation)
C13H23NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 95566 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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