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1251570-77-0 molecular structure
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tert-butyl (3S)-3-(3-methylbutanoyl)pyrrolidine-1-carboxylate

ChemBase ID: 289072
Molecular Formular: C14H25NO3
Molecular Mass: 255.3532
Monoisotopic Mass: 255.18344367
SMILES and InChIs

SMILES:
CC(C)CC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC1
Canonical SMILES:
CC(CC(=O)[C@H]1CCN(C1)C(=O)OC(C)(C)C)C
InChI:
InChI=1S/C14H25NO3/c1-10(2)8-12(16)11-6-7-15(9-11)13(17)18-14(3,4)5/h10-11H,6-9H2,1-5H3/t11-/m0/s1
InChIKey:
YTUUBUJBFUTVOQ-NSHDSACASA-N

Cite this record

CBID:289072 http://www.chembase.cn/molecule-289072.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (3S)-3-(3-methylbutanoyl)pyrrolidine-1-carboxylate
IUPAC Traditional name
tert-butyl (3S)-3-(3-methylbutanoyl)pyrrolidine-1-carboxylate
Synonyms
(S)-1-Boc-3-(3-methylbutanoyl)pyrrolidine
CAS Number
1251570-77-0
MDL Number
MFCD19441509
PubChem SID
180674603
PubChem CID
57347267

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD216017 Please log in.
Data Source Data ID
PubChem 57347267 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.111523  H Acceptors
H Donor LogD (pH = 5.5) 2.6365132 
LogD (pH = 7.4) 2.6365132  Log P 2.6365132 
Molar Refractivity 70.643 cm3 Polarizability 27.7698 Å3
Polar Surface Area 46.61 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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