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100927-10-4 molecular structure
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tert-butyl N-[(2R)-1-aminopropan-2-yl]carbamate

ChemBase ID: 288295
Molecular Formular: C8H18N2O2
Molecular Mass: 174.24072
Monoisotopic Mass: 174.13682783
SMILES and InChIs

SMILES:
O=C(OC(C)(C)C)N[C@H](C)CN
Canonical SMILES:
NC[C@H](NC(=O)OC(C)(C)C)C
InChI:
InChI=1S/C8H18N2O2/c1-6(5-9)10-7(11)12-8(2,3)4/h6H,5,9H2,1-4H3,(H,10,11)/t6-/m1/s1
InChIKey:
JQXZBJAAOLPTKP-ZCFIWIBFSA-N

Cite this record

CBID:288295 http://www.chembase.cn/molecule-288295.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[(2R)-1-aminopropan-2-yl]carbamate
IUPAC Traditional name
tert-butyl N-[(2R)-1-aminopropan-2-yl]carbamate
Synonyms
(R)-tert-Butyl (1-aminopropan-2-yl)carbamate
CAS Number
100927-10-4
MDL Number
MFCD11109482
PubChem SID
180673826
PubChem CID
45072490

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD182944 Please log in.
Data Source Data ID
PubChem 45072490 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.13226  H Acceptors
H Donor LogD (pH = 5.5) -2.460564 
LogD (pH = 7.4) -1.2870042  Log P 0.48622975 
Molar Refractivity 47.1604 cm3 Polarizability 18.901976 Å3
Polar Surface Area 64.35 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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