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251661-01-5 molecular structure
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tert-butyl N-(1-methylcyclopropyl)carbamate

ChemBase ID: 289914
Molecular Formular: C9H17NO2
Molecular Mass: 171.23678
Monoisotopic Mass: 171.12592879
SMILES and InChIs

SMILES:
O=C(OC(C)(C)C)NC1(C)CC1
Canonical SMILES:
O=C(OC(C)(C)C)NC1(C)CC1
InChI:
InChI=1S/C9H17NO2/c1-8(2,3)12-7(11)10-9(4)5-6-9/h5-6H2,1-4H3,(H,10,11)
InChIKey:
PJNBAQDPGDFJRG-UHFFFAOYSA-N

Cite this record

CBID:289914 http://www.chembase.cn/molecule-289914.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(1-methylcyclopropyl)carbamate
IUPAC Traditional name
tert-butyl N-(1-methylcyclopropyl)carbamate
Synonyms
tert-Butyl (1-methylcyclopropyl)carbamate
tert-butyl 1-methylcyclopropylcarbamate
CAS Number
251661-01-5
PubChem SID
180675445
PubChem CID
45092376

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45092376 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.995562  H Acceptors
H Donor LogD (pH = 5.5) 1.6127797 
LogD (pH = 7.4) 1.6127797  Log P 1.6127797 
Molar Refractivity 46.6412 cm3 Polarizability 18.488184 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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