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167081-41-6 molecular structure
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tert-butyl N-[(3-hydroxycyclobutyl)methyl]carbamate

ChemBase ID: 293158
Molecular Formular: C10H19NO3
Molecular Mass: 201.26276
Monoisotopic Mass: 201.13649347
SMILES and InChIs

SMILES:
O=C(OC(C)(C)C)NCC1CC(O)C1
Canonical SMILES:
OC1CC(C1)CNC(=O)OC(C)(C)C
InChI:
InChI=1S/C10H19NO3/c1-10(2,3)14-9(13)11-6-7-4-8(12)5-7/h7-8,12H,4-6H2,1-3H3,(H,11,13)
InChIKey:
PXNMQSMWUFXYNE-UHFFFAOYSA-N

Cite this record

CBID:293158 http://www.chembase.cn/molecule-293158.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[(3-hydroxycyclobutyl)methyl]carbamate
IUPAC Traditional name
tert-butyl N-[(3-hydroxycyclobutyl)methyl]carbamate
Synonyms
tert-Butyl ((3-hydroxycyclobutyl)methyl)carbamate
CAS Number
167081-41-6
MDL Number
MFCD13659430
PubChem SID
180678689
PubChem CID
22408693

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD247623 Please log in.
Data Source Data ID
PubChem 22408693 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.280227  H Acceptors
H Donor LogD (pH = 5.5) 0.7050659 
LogD (pH = 7.4) 0.7050659  Log P 0.7050659 
Molar Refractivity 53.0043 cm3 Polarizability 20.97339 Å3
Polar Surface Area 58.56 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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