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115186-37-3 molecular structure
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tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate

ChemBase ID: 140198
Molecular Formular: C12H22N2O4
Molecular Mass: 258.31408
Monoisotopic Mass: 258.15795719
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N(C)OC
Canonical SMILES:
CON(C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C
InChI:
InChI=1S/C12H22N2O4/c1-12(2,3)18-11(16)14-8-6-7-9(14)10(15)13(4)17-5/h9H,6-8H2,1-5H3/t9-/m0/s1
InChIKey:
KPVRHJIGNMLCHG-VIFPVBQESA-N

Cite this record

CBID:140198 http://www.chembase.cn/molecule-140198.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate
IUPAC Traditional name
tert-butyl (2S)-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate
Synonyms
N-(tert-Butoxycarbonyl)-L-proline N′-methoxy-N′-methylamide
N-(叔丁氧基羰基)-L-脯氨酸-N′-甲氧基-N′-甲酰胺
CAS Number
115186-37-3
MDL Number
MFCD00209555
PubChem SID
162234442
24869340
PubChem CID
688298

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
458856 external link Add to cart Please log in.
Data Source Data ID
PubChem 688298 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.19183  H Acceptors
H Donor LogD (pH = 5.5) 0.9775641 
LogD (pH = 7.4) 0.9775641  Log P 0.9775641 
Molar Refractivity 66.0252 cm3 Polarizability 25.98241 Å3
Polar Surface Area 59.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
253 °C(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.059 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.471(lit.) expand Show data source
Optical Rotation
[α]22/D -38°, 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
98% expand Show data source
Empirical Formula (Hill Notation)
C12H22N2O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 458856 external link
Packaging
1, 5 g in glass bottle
Application
α-Amino Weinreb amide.1,2,3,4,5,6,7,8

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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