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87694-52-8 molecular structure
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tert-butyl N-[(1S)-1-[methoxy(methyl)carbamoyl]-2-methylpropyl]carbamate

ChemBase ID: 146638
Molecular Formular: C12H24N2O4
Molecular Mass: 260.32996
Monoisotopic Mass: 260.17360726
SMILES and InChIs

SMILES:
CC(C)[C@@H](C(=O)N(C)OC)NC(=O)OC(C)(C)C
Canonical SMILES:
CON(C(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)C
InChI:
InChI=1S/C12H24N2O4/c1-8(2)9(10(15)14(6)17-7)13-11(16)18-12(3,4)5/h8-9H,1-7H3,(H,13,16)/t9-/m0/s1
InChIKey:
RRBFCGUIFHFYQK-VIFPVBQESA-N

Cite this record

CBID:146638 http://www.chembase.cn/molecule-146638.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[(1S)-1-[methoxy(methyl)carbamoyl]-2-methylpropyl]carbamate
IUPAC Traditional name
tert-butyl N-[(1S)-1-[methoxy(methyl)carbamoyl]-2-methylpropyl]carbamate
Synonyms
N-(tert-Butoxycarbonyl)-L-valine N′-methoxy-N′-methylamide
N-(叔丁氧基羰基)-L-缬氨酸-N′-甲氧基-N′-甲酰胺
CAS Number
87694-52-8
MDL Number
MFCD00151897
PubChem SID
24869466
162240832
PubChem CID
10083961

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
458465 external link Add to cart Please log in.
Data Source Data ID
PubChem 10083961 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.705187  H Acceptors
H Donor LogD (pH = 5.5) 1.5923938 
LogD (pH = 7.4) 1.5923935  Log P 1.5923938 
Molar Refractivity 67.3317 cm3 Polarizability 26.694498 Å3
Polar Surface Area 67.87 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
248 °C(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235 °F expand Show data source
Density
1.029 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.456(lit.) expand Show data source
Optical Rotation
[α]23/D -18.5°, c = 1 in methanol expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
97% expand Show data source
Linear Formula
(CH3)2CHCH[NHCO2C(CH3)3]CON(OCH3)CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 458465 external link
Application
α-Amino Weinreb amide.1,2,3,4,5,6,7,8
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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