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316141-37-4 molecular structure
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tert-butyl 2-ethynylpyrrolidine-1-carboxylate

ChemBase ID: 289359
Molecular Formular: C11H17NO2
Molecular Mass: 195.25818
Monoisotopic Mass: 195.12592879
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N1CCCC1C#C
Canonical SMILES:
C#CC1CCCN1C(=O)OC(C)(C)C
InChI:
InChI=1S/C11H17NO2/c1-5-9-7-6-8-12(9)10(13)14-11(2,3)4/h1,9H,6-8H2,2-4H3
InChIKey:
MKFYNQAKTJFISL-UHFFFAOYSA-N

Cite this record

CBID:289359 http://www.chembase.cn/molecule-289359.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 2-ethynylpyrrolidine-1-carboxylate
IUPAC Traditional name
tert-butyl 2-ethynylpyrrolidine-1-carboxylate
Synonyms
1-Boc-2-Ethynylpyrrolidine
CAS Number
316141-37-4
PubChem SID
180674890
PubChem CID
14730283

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD219648 Please log in.
Data Source Data ID
PubChem 14730283 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7839621  LogD (pH = 7.4) 1.7839621 
Log P 1.7839621  Molar Refractivity 54.4799 cm3
Polarizability 21.070826 Å3 Polar Surface Area 29.54 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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