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104680-77-5 molecular structure
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methyl 2-oxo-1,1',2,2',5',6',7',7'a-octahydrospiro[indole-3,3'-pyrrolizine]-2'-carboxylate

ChemBase ID: 253582
Molecular Formular: C16H18N2O3
Molecular Mass: 286.32572
Monoisotopic Mass: 286.13174245
SMILES and InChIs

SMILES:
C12(C(CC3N1CCC3)C(=O)OC)C(=O)Nc1c2cccc1
Canonical SMILES:
COC(=O)C1CC2N(C31C(=O)Nc1c3cccc1)CCC2
InChI:
InChI=1S/C16H18N2O3/c1-21-14(19)12-9-10-5-4-8-18(10)16(12)11-6-2-3-7-13(11)17-15(16)20/h2-3,6-7,10,12H,4-5,8-9H2,1H3,(H,17,20)
InChIKey:
GWGXYUQKCIFYGS-UHFFFAOYSA-N

Cite this record

CBID:253582 http://www.chembase.cn/molecule-253582.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-oxo-1,1',2,2',5',6',7',7'a-octahydrospiro[indole-3,3'-pyrrolizine]-2'-carboxylate
IUPAC Traditional name
methyl 2-oxo-1',2',5',6',7',7'a-hexahydro-1H-spiro[indole-3,3'-pyrrolizine]-2'-carboxylate
Synonyms
methyl 2-oxo-1,1',2,2',5',6',7',7a'-octahydrospiro[indole-3,3'-pyrrolizine]-2'-carboxylate
CAS Number
104680-77-5
MDL Number
MFCD09040598
PubChem SID
164309492
PubChem CID
13586374

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-27373 external link Add to cart Please log in.
Data Source Data ID
PubChem 13586374 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.499374  H Acceptors
H Donor LogD (pH = 5.5) -0.7085457 
LogD (pH = 7.4) 1.0145668  Log P 1.5375042 
Molar Refractivity 78.2218 cm3 Polarizability 30.05271 Å3
Polar Surface Area 58.64 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.464 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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