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553672-38-1 molecular structure
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benzyl N-(pyrrolidin-3-yl)carbamate hydrochloride

ChemBase ID: 290413
Molecular Formular: C12H17ClN2O2
Molecular Mass: 256.72858
Monoisotopic Mass: 256.09785547
SMILES and InChIs

SMILES:
O=C(OCc1ccccc1)NC1CNCC1.Cl
Canonical SMILES:
O=C(NC1CNCC1)OCc1ccccc1.Cl
InChI:
InChI=1S/C12H16N2O2.ClH/c15-12(14-11-6-7-13-8-11)16-9-10-4-2-1-3-5-10;/h1-5,11,13H,6-9H2,(H,14,15);1H
InChIKey:
NTYLNBDQPCIAMI-UHFFFAOYSA-N

Cite this record

CBID:290413 http://www.chembase.cn/molecule-290413.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl N-(pyrrolidin-3-yl)carbamate hydrochloride
IUPAC Traditional name
benzyl N-(pyrrolidin-3-yl)carbamate hydrochloride
Synonyms
Benzyl pyrrolidin-3-ylcarbamate hydrochloride
CAS Number
553672-38-1
MDL Number
MFCD11101361
PubChem SID
180675944
PubChem CID
23024309

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD229365 Please log in.
Data Source Data ID
PubChem 23024309 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.652087  H Acceptors
H Donor LogD (pH = 5.5) -2.111828 
LogD (pH = 7.4) -1.6885774  Log P 1.1209505 
Molar Refractivity 60.8898 cm3 Polarizability 24.070395 Å3
Polar Surface Area 50.36 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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