(2R,3S,5R,6S)-3,5-dimethyl-2,6-bis(5-methylfuran-2-yl)piperidin-4-one

C17H21NO3 — CID 102160928

IUPAC(2R,3S,5R,6S)-3,5-dimethyl-2,6-bis(5-methylfuran-2-yl)piperidin-4-one
SMILESCc1ccc([C@H]2N[C@@H](c3ccc(C)o3)[C@H](C)C(=O)[C@@H]2C)o1
InChIInChI=1S/C17H21NO3/c1-9-5-7-13(20-9)15-11(3)17(19)12(4)16(18-15)14-8-6-10(2)21-14/h5-8,11-12,15-16,18H,1-4H3/t11-,12+,15+,16-
InChIKeyNXCMBXTVSWNRJC-CRJCFHLZSA-N
MW287.36 g/mol
LogP3.72
Rot. Bonds2

About (2R,3S,5R,6S)-3,5-dimethyl-2,6-bis(5-methylfuran-2-yl)piperidin-4-one

(2R,3S,5R,6S)-3,5-dimethyl-2,6-bis(5-methylfuran-2-yl)piperidin-4-one (PubChem CID 102160928) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is (2R,3S,5R,6S)-3,5-dimethyl-2,6-bis(5-methylfuran-2-yl)piperidin-4-one.

Molecular Properties

Compound Name(2R,3S,5R,6S)-3,5-dimethyl-2,6-bis(5-methylfuran-2-yl)piperidin-4-one
PubChem CID102160928
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name(2R,3S,5R,6S)-3,5-dimethyl-2,6-bis(5-methylfuran-2-yl)piperidin-4-one
SMILESCc1ccc([C@H]2N[C@@H](c3ccc(C)o3)[C@H](C)C(=O)[C@@H]2C)o1
InChIInChI=1S/C17H21NO3/c1-9-5-7-13(20-9)15-11(3)17(19)12(4)16(18-15)14-8-6-10(2)21-14/h5-8,11-12,15-16,18H,1-4H3/t11-,12+,15+,16-
InChIKeyNXCMBXTVSWNRJC-CRJCFHLZSA-N
XLogP3.72
TPSA55.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R,6S)-3,5-dimethyl-2,6-bis(5-methylfuran-2-yl)piperidin-4-one?
The IUPAC name of (2R,3S,5R,6S)-3,5-dimethyl-2,6-bis(5-methylfuran-2-yl)piperidin-4-one (CID 102160928) is (2R,3S,5R,6S)-3,5-dimethyl-2,6-bis(5-methylfuran-2-yl)piperidin-4-one.
What is the SMILES notation for (2R,3S,5R,6S)-3,5-dimethyl-2,6-bis(5-methylfuran-2-yl)piperidin-4-one?
The canonical SMILES for (2R,3S,5R,6S)-3,5-dimethyl-2,6-bis(5-methylfuran-2-yl)piperidin-4-one is Cc1ccc([C@H]2N[C@@H](c3ccc(C)o3)[C@H](C)C(=O)[C@@H]2C)o1.
What is the InChIKey of (2R,3S,5R,6S)-3,5-dimethyl-2,6-bis(5-methylfuran-2-yl)piperidin-4-one?
The InChIKey is NXCMBXTVSWNRJC-CRJCFHLZSA-N. The full InChI is InChI=1S/C17H21NO3/c1-9-5-7-13(20-9)15-11(3)17(19)12(4)16(18-15)14-8-6-10(2)21-14/h5-8,11-12,15-16,18H,1-4H3/t11-,12+,15+,16-.
What are the key properties of (2R,3S,5R,6S)-3,5-dimethyl-2,6-bis(5-methylfuran-2-yl)piperidin-4-one?
(2R,3S,5R,6S)-3,5-dimethyl-2,6-bis(5-methylfuran-2-yl)piperidin-4-one has a molecular weight of 287.36 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R,6S)-3,5-dimethyl-2,6-bis(5-methylfuran-2-yl)piperidin-4-one is sourced from PubChem (CID 102160928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).