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

C15H23NO3 — CID 146163818

IUPACmethyl 4-[(2S,3R,6S)-6-(furan-3-yl)-3-methylpiperidin-2-yl]butanoate
SMILESCOC(=O)CCC[C@@H]1N[C@H](c2ccoc2)CC[C@H]1C
InChIInChI=1S/C15H23NO3/c1-11-6-7-14(12-8-9-19-10-12)16-13(11)4-3-5-15(17)18-2/h8-11,13-14,16H,3-7H2,1-2H3/t11-,13+,14+/m1/s1
InChIKeyMZRTXQKBHWCUGK-XBFCOCLRSA-N
MW265.35 g/mol
LogP3.05
Rot. Bonds5

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

methyl 4-[(2S,3R,6S)-6-(furan-3-yl)-3-methylpiperidin-2-yl]butanoate (PubChem CID 146163818) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is methyl 4-[(2S,3R,6S)-6-(furan-3-yl)-3-methylpiperidin-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2S,3R,6S)-6-(furan-3-yl)-3-methylpiperidin-2-yl]butanoate
PubChem CID146163818
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Namemethyl 4-[(2S,3R,6S)-6-(furan-3-yl)-3-methylpiperidin-2-yl]butanoate
SMILESCOC(=O)CCC[C@@H]1N[C@H](c2ccoc2)CC[C@H]1C
InChIInChI=1S/C15H23NO3/c1-11-6-7-14(12-8-9-19-10-12)16-13(11)4-3-5-15(17)18-2/h8-11,13-14,16H,3-7H2,1-2H3/t11-,13+,14+/m1/s1
InChIKeyMZRTXQKBHWCUGK-XBFCOCLRSA-N
XLogP3.05
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S,3R,6S)-6-(furan-3-yl)-3-methylpiperidin-2-yl]butanoate?
The IUPAC name of methyl 4-[(2S,3R,6S)-6-(furan-3-yl)-3-methylpiperidin-2-yl]butanoate (CID 146163818) is methyl 4-[(2S,3R,6S)-6-(furan-3-yl)-3-methylpiperidin-2-yl]butanoate.
What is the SMILES notation for methyl 4-[(2S,3R,6S)-6-(furan-3-yl)-3-methylpiperidin-2-yl]butanoate?
The canonical SMILES for methyl 4-[(2S,3R,6S)-6-(furan-3-yl)-3-methylpiperidin-2-yl]butanoate is COC(=O)CCC[C@@H]1N[C@H](c2ccoc2)CC[C@H]1C.
What is the InChIKey of methyl 4-[(2S,3R,6S)-6-(furan-3-yl)-3-methylpiperidin-2-yl]butanoate?
The InChIKey is MZRTXQKBHWCUGK-XBFCOCLRSA-N. The full InChI is InChI=1S/C15H23NO3/c1-11-6-7-14(12-8-9-19-10-12)16-13(11)4-3-5-15(17)18-2/h8-11,13-14,16H,3-7H2,1-2H3/t11-,13+,14+/m1/s1.
What are the key properties of methyl 4-[(2S,3R,6S)-6-(furan-3-yl)-3-methylpiperidin-2-yl]butanoate?
methyl 4-[(2S,3R,6S)-6-(furan-3-yl)-3-methylpiperidin-2-yl]butanoate has a molecular weight of 265.35 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S,3R,6S)-6-(furan-3-yl)-3-methylpiperidin-2-yl]butanoate is sourced from PubChem (CID 146163818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).