[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone

C17H21NO3 — CID 70732631

IUPAC[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone
SMILESCc1cc2cccc(C(=O)N3CC[C@](C)(O)[C@H](C)C3)c2o1
InChIInChI=1S/C17H21NO3/c1-11-10-18(8-7-17(11,3)20)16(19)14-6-4-5-13-9-12(2)21-15(13)14/h4-6,9,11,20H,7-8,10H2,1-3H3/t11-,17+/m1/s1
InChIKeyCVFWGFHEOHGFOZ-DIFFPNOSSA-N
MW287.36 g/mol
LogP2.97
Rot. Bonds1

About [(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone

[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone (PubChem CID 70732631) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is [(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone.

Molecular Properties

Compound Name[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone
PubChem CID70732631
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone
SMILESCc1cc2cccc(C(=O)N3CC[C@](C)(O)[C@H](C)C3)c2o1
InChIInChI=1S/C17H21NO3/c1-11-10-18(8-7-17(11,3)20)16(19)14-6-4-5-13-9-12(2)21-15(13)14/h4-6,9,11,20H,7-8,10H2,1-3H3/t11-,17+/m1/s1
InChIKeyCVFWGFHEOHGFOZ-DIFFPNOSSA-N
XLogP2.97
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone?
The IUPAC name of [(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone (CID 70732631) is [(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone.
What is the SMILES notation for [(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone?
The canonical SMILES for [(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone is Cc1cc2cccc(C(=O)N3CC[C@](C)(O)[C@H](C)C3)c2o1.
What is the InChIKey of [(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone?
The InChIKey is CVFWGFHEOHGFOZ-DIFFPNOSSA-N. The full InChI is InChI=1S/C17H21NO3/c1-11-10-18(8-7-17(11,3)20)16(19)14-6-4-5-13-9-12(2)21-15(13)14/h4-6,9,11,20H,7-8,10H2,1-3H3/t11-,17+/m1/s1.
What are the key properties of [(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone?
[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone has a molecular weight of 287.36 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-(2-methyl-1-benzofuran-7-yl)methanone is sourced from PubChem (CID 70732631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).