1-[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-hydroxy-3-methylphenyl)ethanone

C20H21NO4 — CID 124761342

IUPAC1-[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-hydroxy-3-methylphenyl)ethanone
SMILESCc1cc(CC(=O)N2CC[C@H](c3ccc4c(c3)OCO4)C2)ccc1O
InChIInChI=1S/C20H21NO4/c1-13-8-14(2-4-17(13)22)9-20(23)21-7-6-16(11-21)15-3-5-18-19(10-15)25-12-24-18/h2-5,8,10,16,22H,6-7,9,11-12H2,1H3/t16-/m0/s1
InChIKeyYHILNMVADNTABF-INIZCTEOSA-N
MW339.39 g/mol
LogP2.99
Rot. Bonds3

About 1-[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-hydroxy-3-methylphenyl)ethanone

1-[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-hydroxy-3-methylphenyl)ethanone (PubChem CID 124761342) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 1-[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-hydroxy-3-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-hydroxy-3-methylphenyl)ethanone
PubChem CID124761342
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name1-[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-hydroxy-3-methylphenyl)ethanone
SMILESCc1cc(CC(=O)N2CC[C@H](c3ccc4c(c3)OCO4)C2)ccc1O
InChIInChI=1S/C20H21NO4/c1-13-8-14(2-4-17(13)22)9-20(23)21-7-6-16(11-21)15-3-5-18-19(10-15)25-12-24-18/h2-5,8,10,16,22H,6-7,9,11-12H2,1H3/t16-/m0/s1
InChIKeyYHILNMVADNTABF-INIZCTEOSA-N
XLogP2.99
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-hydroxy-3-methylphenyl)-1-[(3S)-3-(4-hydroxyphenyl)pyrrolidin-1-yl]ethanone
CID 124875886
2-(4-hydroxy-3-methylphenyl)-1-[(3R)-3-(4-hydroxyphenyl)pyrrolidin-1-yl]ethanone
CID 124875884
2-(4-hydroxy-3-methylphenyl)-1-[(3S)-3-phenylpyrrolidin-1-yl]ethanone
CID 124761216
1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(3-chlorophenyl)ethanone
CID 110667413
2-(1,3-benzodioxol-5-yl)-1-[3-(4-chlorophenyl)azepan-1-yl]ethanone
CID 121146655
1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-4-(4-fluorophenyl)butan-1-one
CID 110424663
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1,3-benzodioxol-5-yl)ethanone
CID 97196722
2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)piperidin-1-yl]ethanone
CID 134161641
(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125118435
1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 110618207
3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)sulfonylpyrrolidine-1-carboxamide
CID 110423947
2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(5-methyl-1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 124886210

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-hydroxy-3-methylphenyl)ethanone?
The IUPAC name of 1-[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-hydroxy-3-methylphenyl)ethanone (CID 124761342) is 1-[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-hydroxy-3-methylphenyl)ethanone.
What is the SMILES notation for 1-[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-hydroxy-3-methylphenyl)ethanone?
The canonical SMILES for 1-[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-hydroxy-3-methylphenyl)ethanone is Cc1cc(CC(=O)N2CC[C@H](c3ccc4c(c3)OCO4)C2)ccc1O.
What is the InChIKey of 1-[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-hydroxy-3-methylphenyl)ethanone?
The InChIKey is YHILNMVADNTABF-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21NO4/c1-13-8-14(2-4-17(13)22)9-20(23)21-7-6-16(11-21)15-3-5-18-19(10-15)25-12-24-18/h2-5,8,10,16,22H,6-7,9,11-12H2,1H3/t16-/m0/s1.
What are the key properties of 1-[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-hydroxy-3-methylphenyl)ethanone?
1-[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-hydroxy-3-methylphenyl)ethanone has a molecular weight of 339.39 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(4-hydroxy-3-methylphenyl)ethanone is sourced from PubChem (CID 124761342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).