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1217674-57-1 molecular structure
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1-tert-butyl 3-methyl (3S,4S)-4-(5,6-dimethoxypyridin-2-yl)pyrrolidine-1,3-dicarboxylate

ChemBase ID: 32976
Molecular Formular: C18H26N2O6
Molecular Mass: 366.40884
Monoisotopic Mass: 366.17908656
SMILES and InChIs

SMILES:
c1(c(nc(cc1)[C@@H]1CN(C[C@H]1C(=O)OC)C(=O)OC(C)(C)C)OC)OC
Canonical SMILES:
COC(=O)[C@@H]1CN(C[C@H]1c1ccc(c(n1)OC)OC)C(=O)OC(C)(C)C
InChI:
InChI=1S/C18H26N2O6/c1-18(2,3)26-17(22)20-9-11(12(10-20)16(21)25-6)13-7-8-14(23-4)15(19-13)24-5/h7-8,11-12H,9-10H2,1-6H3/t11-,12-/m1/s1
InChIKey:
IKYAMTBOXQERHO-VXGBXAGGSA-N

Cite this record

CBID:32976 http://www.chembase.cn/molecule-32976.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-tert-butyl 3-methyl (3S,4S)-4-(5,6-dimethoxypyridin-2-yl)pyrrolidine-1,3-dicarboxylate
IUPAC Traditional name
1-tert-butyl 3-methyl (3S,4S)-4-(5,6-dimethoxypyridin-2-yl)pyrrolidine-1,3-dicarboxylate
Synonyms
(rac-trans)-1-tert-Butyl 3-methyl 4-(5,6-dimethoxypyridin-2-yl)pyrrolidine-1,3-dicarboxylate
(rac-trans)-1-tert-Butyl 3-methyl 4-(5,6-dimethoxypyridin-2-yl)pyrrolidine-1,3-dicarboxylate
(Rac-trans)-1-tert-Butyl 3-methyl 4-(5,6-dimethoxy pyridin-2-yl)pyrrolidine-1,3-dicarboxylate
CAS Number
1217674-57-1
MDL Number
MFCD12026747
PubChem SID
160996283
PubChem CID
46736846

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46736846 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7885394  LogD (pH = 7.4) 1.7887121 
Log P 1.7887143  Molar Refractivity 93.2592 cm3
Polarizability 36.75419 Å3 Polar Surface Area 87.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Empirical Formula (Hill Notation)
C18H26N2O6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000586 external link
Other Notes
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REFERENCES

REFERENCES

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PATENTS

PATENTS

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