[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone

C17H21NO4 — CID 70724657

IUPAC[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone
SMILESCC[C@@]1(O)CCN(C(=O)c2cccc3cc(C)oc23)C[C@H]1O
InChIInChI=1S/C17H21NO4/c1-3-17(21)7-8-18(10-14(17)19)16(20)13-6-4-5-12-9-11(2)22-15(12)13/h4-6,9,14,19,21H,3,7-8,10H2,1-2H3/t14-,17-/m1/s1
InChIKeyLRMMRMOEOCTPHL-RHSMWYFYSA-N
MW303.36 g/mol
LogP2.09
Rot. Bonds2

About [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone

[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone (PubChem CID 70724657) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone
PubChem CID70724657
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone
SMILESCC[C@@]1(O)CCN(C(=O)c2cccc3cc(C)oc23)C[C@H]1O
InChIInChI=1S/C17H21NO4/c1-3-17(21)7-8-18(10-14(17)19)16(20)13-6-4-5-12-9-11(2)22-15(12)13/h4-6,9,14,19,21H,3,7-8,10H2,1-2H3/t14-,17-/m1/s1
InChIKeyLRMMRMOEOCTPHL-RHSMWYFYSA-N
XLogP2.09
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone?
The IUPAC name of [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone (CID 70724657) is [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone.
What is the SMILES notation for [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone?
The canonical SMILES for [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone is CC[C@@]1(O)CCN(C(=O)c2cccc3cc(C)oc23)C[C@H]1O.
What is the InChIKey of [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone?
The InChIKey is LRMMRMOEOCTPHL-RHSMWYFYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-3-17(21)7-8-18(10-14(17)19)16(20)13-6-4-5-12-9-11(2)22-15(12)13/h4-6,9,14,19,21H,3,7-8,10H2,1-2H3/t14-,17-/m1/s1.
What are the key properties of [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone?
[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone has a molecular weight of 303.36 g/mol, XLogP of 2.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone is sourced from PubChem (CID 70724657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).