methyl (1R,3S,8aS)-1-(methoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxylate

C12H21NO4 — CID 71589088

IUPACmethyl (1R,3S,8aS)-1-(methoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxylate
SMILESCOCO[C@@H]1C[C@@H](C(=O)OC)N2CCCC[C@@H]12
InChIInChI=1S/C12H21NO4/c1-15-8-17-11-7-10(12(14)16-2)13-6-4-3-5-9(11)13/h9-11H,3-8H2,1-2H3/t9-,10-,11+/m0/s1
InChIKeyYEGYJXYKFNZUFL-GARJFASQSA-N
MW243.30 g/mol
LogP0.78
Rot. Bonds4

About methyl (1R,3S,8aS)-1-(methoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxylate

methyl (1R,3S,8aS)-1-(methoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxylate (PubChem CID 71589088) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is methyl (1R,3S,8aS)-1-(methoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3S,8aS)-1-(methoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxylate
PubChem CID71589088
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Namemethyl (1R,3S,8aS)-1-(methoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxylate
SMILESCOCO[C@@H]1C[C@@H](C(=O)OC)N2CCCC[C@@H]12
InChIInChI=1S/C12H21NO4/c1-15-8-17-11-7-10(12(14)16-2)13-6-4-3-5-9(11)13/h9-11H,3-8H2,1-2H3/t9-,10-,11+/m0/s1
InChIKeyYEGYJXYKFNZUFL-GARJFASQSA-N
XLogP0.78
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,3S,8aS)-1-(methoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxylate?
The IUPAC name of methyl (1R,3S,8aS)-1-(methoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxylate (CID 71589088) is methyl (1R,3S,8aS)-1-(methoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxylate.
What is the SMILES notation for methyl (1R,3S,8aS)-1-(methoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxylate?
The canonical SMILES for methyl (1R,3S,8aS)-1-(methoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxylate is COCO[C@@H]1C[C@@H](C(=O)OC)N2CCCC[C@@H]12.
What is the InChIKey of methyl (1R,3S,8aS)-1-(methoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxylate?
The InChIKey is YEGYJXYKFNZUFL-GARJFASQSA-N. The full InChI is InChI=1S/C12H21NO4/c1-15-8-17-11-7-10(12(14)16-2)13-6-4-3-5-9(11)13/h9-11H,3-8H2,1-2H3/t9-,10-,11+/m0/s1.
What are the key properties of methyl (1R,3S,8aS)-1-(methoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxylate?
methyl (1R,3S,8aS)-1-(methoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxylate has a molecular weight of 243.30 g/mol, XLogP of 0.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3S,8aS)-1-(methoxymethoxy)-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxylate is sourced from PubChem (CID 71589088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).