[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate

C21H27NO4 — CID 7251941

IUPAC[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
SMILESCc1cc2occ(CC(=O)OCC(=O)N3C[C@H](C)C[C@@H](C)C3)c2cc1C
InChIInChI=1S/C21H27NO4/c1-13-5-14(2)10-22(9-13)20(23)12-26-21(24)8-17-11-25-19-7-16(4)15(3)6-18(17)19/h6-7,11,13-14H,5,8-10,12H2,1-4H3/t13-,14-/m1/s1
InChIKeyBKOBWUIKHCVQBZ-ZIAGYGMSSA-N
MW357.45 g/mol
LogP3.64
Rot. Bonds4

About [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate

[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate (PubChem CID 7251941) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
PubChem CID7251941
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
SMILESCc1cc2occ(CC(=O)OCC(=O)N3C[C@H](C)C[C@@H](C)C3)c2cc1C
InChIInChI=1S/C21H27NO4/c1-13-5-14(2)10-22(9-13)20(23)12-26-21(24)8-17-11-25-19-7-16(4)15(3)6-18(17)19/h6-7,11,13-14H,5,8-10,12H2,1-4H3/t13-,14-/m1/s1
InChIKeyBKOBWUIKHCVQBZ-ZIAGYGMSSA-N
XLogP3.64
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate?
The IUPAC name of [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate (CID 7251941) is [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate?
The canonical SMILES for [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate is Cc1cc2occ(CC(=O)OCC(=O)N3C[C@H](C)C[C@@H](C)C3)c2cc1C.
What is the InChIKey of [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate?
The InChIKey is BKOBWUIKHCVQBZ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C21H27NO4/c1-13-5-14(2)10-22(9-13)20(23)12-26-21(24)8-17-11-25-19-7-16(4)15(3)6-18(17)19/h6-7,11,13-14H,5,8-10,12H2,1-4H3/t13-,14-/m1/s1.
What are the key properties of [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate?
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate has a molecular weight of 357.45 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 7251941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).