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

C17H26N2O2 — CID 71550883

IUPACmethyl 2-[(2S,4S)-6-[(8aS)-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-XEZPLFJOSA-N
MW290.41 g/mol
LogP2.58
Rot. Bonds3

About 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

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 (PubChem CID 71550883) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 2-[(2S,4S)-6-[(8aS)-1,2,3,5,6,8a-hexahydroindolizin-8-yl]-4-methyl-2,3,4,5-tetrahydropyridin-2-yl]acetate
PubChem CID71550883
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Namemethyl 2-[(2S,4S)-6-[(8aS)-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-XEZPLFJOSA-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-[(8aS)-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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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-[(8aS)-1,2,3,5,6,8a-hexahydroindolizin-8-yl]-4-methyl-2,3,4,5-tetrahydropyridin-2-yl]acetate?
The InChIKey is FOKUWLHFPJKDKM-XEZPLFJOSA-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-[(8aS)-1,2,3,5,6,8a-hexahydroindolizin-8-yl]-4-methyl-2,3,4,5-tetrahydropyridin-2-yl]acetate?
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 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-[(8aS)-1,2,3,5,6,8a-hexahydroindolizin-8-yl]-4-methyl-2,3,4,5-tetrahydropyridin-2-yl]acetate is sourced from PubChem (CID 71550883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).