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122079-54-3 molecular structure
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1-butylpyrrolidine-3-carboxylate

ChemBase ID: 812063
Molecular Formular: C9H16NO2-
Molecular Mass: 170.22884
Monoisotopic Mass: 170.11810376
SMILES and InChIs

SMILES:
N1(CC(CC1)C(=O)[O-])CCCC
Canonical SMILES:
CCCCN1CCC(C1)C(=O)[O-]
InChI:
InChI=1S/C9H17NO2/c1-2-3-5-10-6-4-8(7-10)9(11)12/h8H,2-7H2,1H3,(H,11,12)/p-1
InChIKey:
XOGLEKYWFMARSG-UHFFFAOYSA-M

Cite this record

CBID:812063 http://www.chembase.cn/molecule-812063.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-butylpyrrolidine-3-carboxylate
IUPAC Traditional name
1-butylpyrrolidine-3-carboxylate
Synonyms
N-BUTYL PYRROLIDINE-3-CARBOXYLATE
CAS Number
122079-54-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O31783 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O31783 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polarizability 18.509893 Å3 Polar Surface Area 43.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 3.9120605  H Acceptors
H Donor LogD (pH = 5.5) -1.4411954 
LogD (pH = 7.4) -1.4324576  Log P -1.4324386 
Molar Refractivity 58.3257 cm3

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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