methyl 1-methyl-2,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylate

C11H19NO2 — CID 86587087

IUPACmethyl 1-methyl-2,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylate
SMILESCOC(=O)C1(C)NCC2CCCCC21
InChIInChI=1S/C11H19NO2/c1-11(10(13)14-2)9-6-4-3-5-8(9)7-12-11/h8-9,12H,3-7H2,1-2H3
InChIKeyUFSPAZOXLOALBQ-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.33
Rot. Bonds1

About methyl 1-methyl-2,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylate

methyl 1-methyl-2,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylate (PubChem CID 86587087) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is methyl 1-methyl-2,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-2,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylate
PubChem CID86587087
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Namemethyl 1-methyl-2,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylate
SMILESCOC(=O)C1(C)NCC2CCCCC21
InChIInChI=1S/C11H19NO2/c1-11(10(13)14-2)9-6-4-3-5-8(9)7-12-11/h8-9,12H,3-7H2,1-2H3
InChIKeyUFSPAZOXLOALBQ-UHFFFAOYSA-N
XLogP1.33
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 1-methyl-2,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylate with MolForge

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Related Compounds

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methyl (1S,4aS,8aR)-1-methyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 134975616
methyl 2'-methylspiro[bicyclo[4.2.0]octane-7,3'-oxirane]-2'-carboxylate
CID 165444299
3,3-dimethyl-2,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole;formamide
CID 175066318
dimethyl (2R,3R)-2-methylpyrrolidine-2,3-dicarboxylate
CID 102306290
methyl 2-amino-1,3,3a,4,5,6,7,7a-octahydroindene-2-carboxylate
CID 67076753
methyl 2-methyl-4-(thiolan-2-yl)pyrrolidine-2-carboxylate
CID 117269988
methyl 2-methyl-4-(thian-4-yl)pyrrolidine-2-carboxylate
CID 117269877
methyl (1R,4R,4aS,4bR,8aS,10aS)-1,4,4a-trimethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate
CID 125462842
methyl 2-methyl-4-(1-propan-2-ylpiperidin-3-yl)pyrrolidine-2-carboxylate
CID 117269976
methyl (6R)-8-oxotricyclo[4.3.0.02,9]nonane-9-carboxylate
CID 102192950
methyl 5-methyl-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate
CID 130001074

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-2,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylate?
The IUPAC name of methyl 1-methyl-2,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylate (CID 86587087) is methyl 1-methyl-2,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylate.
What is the SMILES notation for methyl 1-methyl-2,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylate?
The canonical SMILES for methyl 1-methyl-2,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylate is COC(=O)C1(C)NCC2CCCCC21.
What is the InChIKey of methyl 1-methyl-2,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylate?
The InChIKey is UFSPAZOXLOALBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-11(10(13)14-2)9-6-4-3-5-8(9)7-12-11/h8-9,12H,3-7H2,1-2H3.
What are the key properties of methyl 1-methyl-2,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylate?
methyl 1-methyl-2,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylate has a molecular weight of 197.28 g/mol, XLogP of 1.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-2,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylate is sourced from PubChem (CID 86587087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).