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880468-89-3 molecular structure
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tert-butyl N-[(1R)-1-(benzylcarbamoyl)-2-methoxyethyl]carbamate

ChemBase ID: 288725
Molecular Formular: C16H24N2O4
Molecular Mass: 308.37276
Monoisotopic Mass: 308.17360726
SMILES and InChIs

SMILES:
O=C(OC(C)(C)C)N[C@H](COC)C(=O)NCc1ccccc1
Canonical SMILES:
COC[C@H](C(=O)NCc1ccccc1)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C16H24N2O4/c1-16(2,3)22-15(20)18-13(11-21-4)14(19)17-10-12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3,(H,17,19)(H,18,20)/t13-/m1/s1
InChIKey:
ZEWWJSJMNBJIKR-CYBMUJFWSA-N

Cite this record

CBID:288725 http://www.chembase.cn/molecule-288725.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[(1R)-1-(benzylcarbamoyl)-2-methoxyethyl]carbamate
IUPAC Traditional name
tert-butyl N-[(1R)-1-(benzylcarbamoyl)-2-methoxyethyl]carbamate
Synonyms
(R)-tert-Butyl 1-(benzylamino)-3-methoxy-1-oxopropan-2-ylcarbamate
CAS Number
880468-89-3
MDL Number
MFCD16620517
PubChem SID
180674256
PubChem CID
46223141

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD211862 Please log in.
Data Source Data ID
PubChem 46223141 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.461639  H Acceptors
H Donor LogD (pH = 5.5) 1.6508092 
LogD (pH = 7.4) 1.6508088  Log P 1.6508092 
Molar Refractivity 82.9967 cm3 Polarizability 32.563644 Å3
Polar Surface Area 76.66 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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