methyl 2-[(2S,4S)-6-[(8aR)-1,2,3,5,6,8a-hexahydroindolizin-8-yl]-4-methyl-2,3,4,5-tetrahydropyridin-2-yl]acetate

C17H26N2O2 — CID 162969423

IUPACmethyl 2-[(2S,4S)-6-[(8aR)-1,2,3,5,6,8a-hexahydroindolizin-8-yl]-4-methyl-2,3,4,5-tetrahydropyridin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@H](C)CC(C2=CCCN3CCC[C@H]23)=N1
InChIInChI=1S/C17H26N2O2/c1-12-9-13(11-17(20)21-2)18-15(10-12)14-5-3-7-19-8-4-6-16(14)19/h5,12-13,16H,3-4,6-11H2,1-2H3/t12-,13-,16+/m0/s1
InChIKeyFOKUWLHFPJKDKM-HEHGZKQESA-N
MW290.41 g/mol
LogP2.58
Rot. Bonds3

About methyl 2-[(2S,4S)-6-[(8aR)-1,2,3,5,6,8a-hexahydroindolizin-8-yl]-4-methyl-2,3,4,5-tetrahydropyridin-2-yl]acetate

methyl 2-[(2S,4S)-6-[(8aR)-1,2,3,5,6,8a-hexahydroindolizin-8-yl]-4-methyl-2,3,4,5-tetrahydropyridin-2-yl]acetate (PubChem CID 162969423) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is methyl 2-[(2S,4S)-6-[(8aR)-1,2,3,5,6,8a-hexahydroindolizin-8-yl]-4-methyl-2,3,4,5-tetrahydropyridin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,4S)-6-[(8aR)-1,2,3,5,6,8a-hexahydroindolizin-8-yl]-4-methyl-2,3,4,5-tetrahydropyridin-2-yl]acetate
PubChem CID162969423
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Namemethyl 2-[(2S,4S)-6-[(8aR)-1,2,3,5,6,8a-hexahydroindolizin-8-yl]-4-methyl-2,3,4,5-tetrahydropyridin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1C[C@H](C)CC(C2=CCCN3CCC[C@H]23)=N1
InChIInChI=1S/C17H26N2O2/c1-12-9-13(11-17(20)21-2)18-15(10-12)14-5-3-7-19-8-4-6-16(14)19/h5,12-13,16H,3-4,6-11H2,1-2H3/t12-,13-,16+/m0/s1
InChIKeyFOKUWLHFPJKDKM-HEHGZKQESA-N
XLogP2.58
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(2S,4S)-6-[(8aR)-1,2,3,5,6,8a-hexahydroindolizin-8-yl]-4-methyl-2,3,4,5-tetrahydropyridin-2-yl]acetate with MolForge

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Related Compounds

Grandisine G
CID 16086545
methyl (1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
CID 134980404
methyl 2-[(2S,4S)-6-(1,2,3,5,6,8a-hexahydroindolizin-8-yl)-4-methyl-2,3,4,5-tetrahydropyridin-2-yl]acetate;2,2,2-trifluoroacetic acid
CID 16086544
methyl 2-[(2S,4S)-6-(2,3,4,5,6,8a-hexahydro-1H-indolizin-4-ium-8-yl)-4-methyl-2,3,4,5-tetrahydropyridin-2-yl]acetate
CID 44583888
Methyl 2-[6-(1,2,3,5,6,8a-hexahydroindolizin-8-yl)-4-methyl-2,3,4,5-tetrahydropyridin-2-yl]acetate
CID 56669538
methyl 2-[(2S,4S)-6-[(8aS)-1,2,3,5,6,8a-hexahydroindolizin-8-yl]-4-methyl-2,3,4,5-tetrahydropyridin-2-yl]acetate
CID 71550883
methyl (2S,4S)-6-(1,2,3,5,6,8a-hexahydroindolizin-8-yl)-4-methyl-2,3,4,5-tetrahydropyridine-2-carboxylate
CID 177584623

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4S)-6-[(8aR)-1,2,3,5,6,8a-hexahydroindolizin-8-yl]-4-methyl-2,3,4,5-tetrahydropyridin-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,4S)-6-[(8aR)-1,2,3,5,6,8a-hexahydroindolizin-8-yl]-4-methyl-2,3,4,5-tetrahydropyridin-2-yl]acetate (CID 162969423) is methyl 2-[(2S,4S)-6-[(8aR)-1,2,3,5,6,8a-hexahydroindolizin-8-yl]-4-methyl-2,3,4,5-tetrahydropyridin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,4S)-6-[(8aR)-1,2,3,5,6,8a-hexahydroindolizin-8-yl]-4-methyl-2,3,4,5-tetrahydropyridin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,4S)-6-[(8aR)-1,2,3,5,6,8a-hexahydroindolizin-8-yl]-4-methyl-2,3,4,5-tetrahydropyridin-2-yl]acetate is COC(=O)C[C@@H]1C[C@H](C)CC(C2=CCCN3CCC[C@H]23)=N1.
What is the InChIKey of methyl 2-[(2S,4S)-6-[(8aR)-1,2,3,5,6,8a-hexahydroindolizin-8-yl]-4-methyl-2,3,4,5-tetrahydropyridin-2-yl]acetate?
The InChIKey is FOKUWLHFPJKDKM-HEHGZKQESA-N. The full InChI is InChI=1S/C17H26N2O2/c1-12-9-13(11-17(20)21-2)18-15(10-12)14-5-3-7-19-8-4-6-16(14)19/h5,12-13,16H,3-4,6-11H2,1-2H3/t12-,13-,16+/m0/s1.
What are the key properties of methyl 2-[(2S,4S)-6-[(8aR)-1,2,3,5,6,8a-hexahydroindolizin-8-yl]-4-methyl-2,3,4,5-tetrahydropyridin-2-yl]acetate?
methyl 2-[(2S,4S)-6-[(8aR)-1,2,3,5,6,8a-hexahydroindolizin-8-yl]-4-methyl-2,3,4,5-tetrahydropyridin-2-yl]acetate has a molecular weight of 290.41 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,4S)-6-[(8aR)-1,2,3,5,6,8a-hexahydroindolizin-8-yl]-4-methyl-2,3,4,5-tetrahydropyridin-2-yl]acetate is sourced from PubChem (CID 162969423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).