[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(3-methoxyphenyl)piperidin-1-yl]methanone

C21H23NO4 — CID 66727415

IUPAC[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(3-methoxyphenyl)piperidin-1-yl]methanone
SMILESCOc1cccc([C@@H]2CCCN(C(=O)[C@H]3COc4ccccc4O3)C2)c1
InChIInChI=1S/C21H23NO4/c1-24-17-8-4-6-15(12-17)16-7-5-11-22(13-16)21(23)20-14-25-18-9-2-3-10-19(18)26-20/h2-4,6,8-10,12,16,20H,5,7,11,13-14H2,1H3/t16-,20-/m1/s1
InChIKeyFXTYZEWQBQCZPB-OXQOHEQNSA-N
MW353.42 g/mol
LogP3.24
Rot. Bonds3

About [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(3-methoxyphenyl)piperidin-1-yl]methanone

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(3-methoxyphenyl)piperidin-1-yl]methanone (PubChem CID 66727415) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(3-methoxyphenyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(3-methoxyphenyl)piperidin-1-yl]methanone
PubChem CID66727415
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(3-methoxyphenyl)piperidin-1-yl]methanone
SMILESCOc1cccc([C@@H]2CCCN(C(=O)[C@H]3COc4ccccc4O3)C2)c1
InChIInChI=1S/C21H23NO4/c1-24-17-8-4-6-15(12-17)16-7-5-11-22(13-16)21(23)20-14-25-18-9-2-3-10-19(18)26-20/h2-4,6,8-10,12,16,20H,5,7,11,13-14H2,1H3/t16-,20-/m1/s1
InChIKeyFXTYZEWQBQCZPB-OXQOHEQNSA-N
XLogP3.24
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(3-methoxyphenyl)piperidin-1-yl]methanone with MolForge

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Related Compounds

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 93032725
2,3-dihydro-1,4-benzodioxin-3-yl-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 66726964
[(3R)-3-aminopiperidin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 86318992
1-[(3R)-3-(3-methoxyphenyl)piperidin-1-yl]propan-1-one
CID 10753027
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
[(3R)-3-(aminomethyl)piperidin-1-yl]-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 86325084
5-[1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
CID 90541272
2,3-dihydro-1,4-benzodioxin-3-yl-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]methanone
CID 122257880
2,3-dihydro-1,4-benzodioxin-3-yl-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 62371476
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3147861
(3-methoxyphenyl)-[(3R)-3-phenylpiperidin-1-yl]methanone
CID 740543

Frequently Asked Questions

What is the IUPAC name of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(3-methoxyphenyl)piperidin-1-yl]methanone?
The IUPAC name of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(3-methoxyphenyl)piperidin-1-yl]methanone (CID 66727415) is [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(3-methoxyphenyl)piperidin-1-yl]methanone.
What is the SMILES notation for [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(3-methoxyphenyl)piperidin-1-yl]methanone?
The canonical SMILES for [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(3-methoxyphenyl)piperidin-1-yl]methanone is COc1cccc([C@@H]2CCCN(C(=O)[C@H]3COc4ccccc4O3)C2)c1.
What is the InChIKey of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(3-methoxyphenyl)piperidin-1-yl]methanone?
The InChIKey is FXTYZEWQBQCZPB-OXQOHEQNSA-N. The full InChI is InChI=1S/C21H23NO4/c1-24-17-8-4-6-15(12-17)16-7-5-11-22(13-16)21(23)20-14-25-18-9-2-3-10-19(18)26-20/h2-4,6,8-10,12,16,20H,5,7,11,13-14H2,1H3/t16-,20-/m1/s1.
What are the key properties of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(3-methoxyphenyl)piperidin-1-yl]methanone?
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(3-methoxyphenyl)piperidin-1-yl]methanone has a molecular weight of 353.42 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3S)-3-(3-methoxyphenyl)piperidin-1-yl]methanone is sourced from PubChem (CID 66727415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).