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87694-50-6 molecular structure
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tert-butyl N-[(1S)-1-[(methoxymethyl)carbamoyl]-3-methylbutyl]carbamate

ChemBase ID: 287105
Molecular Formular: C13H26N2O4
Molecular Mass: 274.35654
Monoisotopic Mass: 274.18925732
SMILES and InChIs

SMILES:
O=C(OC(C)(C)C)N[C@@H](CC(C)C)C(=O)NCOC
Canonical SMILES:
COCNC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
InChI:
InChI=1S/C13H26N2O4/c1-9(2)7-10(11(16)14-8-18-6)15-12(17)19-13(3,4)5/h9-10H,7-8H2,1-6H3,(H,14,16)(H,15,17)/t10-/m0/s1
InChIKey:
QITBKOUSMJIKRJ-JTQLQIEISA-N

Cite this record

CBID:287105 http://www.chembase.cn/molecule-287105.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[(1S)-1-[(methoxymethyl)carbamoyl]-3-methylbutyl]carbamate
IUPAC Traditional name
tert-butyl N-[(1S)-1-(methoxymethylcarbamoyl)-3-methylbutyl]carbamate
Synonyms
(S)-tert-Butyl (1-((methoxymethyl)amino)-4-methyl-1-oxopentan-2-yl)carbamate
CAS Number
87694-50-6
PubChem SID
180672636
PubChem CID
54230247

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD118262 Please log in.
Data Source Data ID
PubChem 54230247 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.400385  H Acceptors
H Donor LogD (pH = 5.5) 1.6473551 
LogD (pH = 7.4) 1.6473513  Log P 1.6473551 
Molar Refractivity 71.6158 cm3 Polarizability 28.524864 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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