methyl (E)-4-[(2R,3R,6S)-6-(furan-3-yl)-3-methylpiperidin-2-yl]but-3-enoate

C15H21NO3 — CID 146163900

IUPACmethyl (E)-4-[(2R,3R,6S)-6-(furan-3-yl)-3-methylpiperidin-2-yl]but-3-enoate
SMILESCOC(=O)C/C=C/[C@@H]1N[C@H](c2ccoc2)CC[C@H]1C
InChIInChI=1S/C15H21NO3/c1-11-6-7-14(12-8-9-19-10-12)16-13(11)4-3-5-15(17)18-2/h3-4,8-11,13-14,16H,5-7H2,1-2H3/b4-3+/t11-,13+,14+/m1/s1
InChIKeyNDWJMDKROSLFLQ-SKTSLWHESA-N
MW263.34 g/mol
LogP2.83
Rot. Bonds4

About methyl (E)-4-[(2R,3R,6S)-6-(furan-3-yl)-3-methylpiperidin-2-yl]but-3-enoate

methyl (E)-4-[(2R,3R,6S)-6-(furan-3-yl)-3-methylpiperidin-2-yl]but-3-enoate (PubChem CID 146163900) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is methyl (E)-4-[(2R,3R,6S)-6-(furan-3-yl)-3-methylpiperidin-2-yl]but-3-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(2R,3R,6S)-6-(furan-3-yl)-3-methylpiperidin-2-yl]but-3-enoate
PubChem CID146163900
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namemethyl (E)-4-[(2R,3R,6S)-6-(furan-3-yl)-3-methylpiperidin-2-yl]but-3-enoate
SMILESCOC(=O)C/C=C/[C@@H]1N[C@H](c2ccoc2)CC[C@H]1C
InChIInChI=1S/C15H21NO3/c1-11-6-7-14(12-8-9-19-10-12)16-13(11)4-3-5-15(17)18-2/h3-4,8-11,13-14,16H,5-7H2,1-2H3/b4-3+/t11-,13+,14+/m1/s1
InChIKeyNDWJMDKROSLFLQ-SKTSLWHESA-N
XLogP2.83
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(2R,3R,6S)-6-(furan-3-yl)-3-methylpiperidin-2-yl]but-3-enoate?
The IUPAC name of methyl (E)-4-[(2R,3R,6S)-6-(furan-3-yl)-3-methylpiperidin-2-yl]but-3-enoate (CID 146163900) is methyl (E)-4-[(2R,3R,6S)-6-(furan-3-yl)-3-methylpiperidin-2-yl]but-3-enoate.
What is the SMILES notation for methyl (E)-4-[(2R,3R,6S)-6-(furan-3-yl)-3-methylpiperidin-2-yl]but-3-enoate?
The canonical SMILES for methyl (E)-4-[(2R,3R,6S)-6-(furan-3-yl)-3-methylpiperidin-2-yl]but-3-enoate is COC(=O)C/C=C/[C@@H]1N[C@H](c2ccoc2)CC[C@H]1C.
What is the InChIKey of methyl (E)-4-[(2R,3R,6S)-6-(furan-3-yl)-3-methylpiperidin-2-yl]but-3-enoate?
The InChIKey is NDWJMDKROSLFLQ-SKTSLWHESA-N. The full InChI is InChI=1S/C15H21NO3/c1-11-6-7-14(12-8-9-19-10-12)16-13(11)4-3-5-15(17)18-2/h3-4,8-11,13-14,16H,5-7H2,1-2H3/b4-3+/t11-,13+,14+/m1/s1.
What are the key properties of methyl (E)-4-[(2R,3R,6S)-6-(furan-3-yl)-3-methylpiperidin-2-yl]but-3-enoate?
methyl (E)-4-[(2R,3R,6S)-6-(furan-3-yl)-3-methylpiperidin-2-yl]but-3-enoate has a molecular weight of 263.34 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(2R,3R,6S)-6-(furan-3-yl)-3-methylpiperidin-2-yl]but-3-enoate is sourced from PubChem (CID 146163900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).