1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone

C14H19NO4 — CID 79403824

IUPAC1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone
SMILESCOc1ccc(C)cc1CC(=O)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C14H19NO4/c1-9-3-4-13(19-2)10(5-9)6-14(18)15-7-11(16)12(17)8-15/h3-5,11-12,16-17H,6-8H2,1-2H3/t11-,12+
InChIKeyGDJSHHVMIZZOHI-TXEJJXNPSA-N
MW265.31 g/mol
LogP0.11
Rot. Bonds3

About 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone

1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone (PubChem CID 79403824) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone
PubChem CID79403824
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone
SMILESCOc1ccc(C)cc1CC(=O)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C14H19NO4/c1-9-3-4-13(19-2)10(5-9)6-14(18)15-7-11(16)12(17)8-15/h3-5,11-12,16-17H,6-8H2,1-2H3/t11-,12+
InChIKeyGDJSHHVMIZZOHI-TXEJJXNPSA-N
XLogP0.11
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methoxy-5-methylphenyl)-1-piperidin-1-ylethanone
CID 60667529
1-[3-(hydroxymethyl)piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone
CID 43422284
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone
CID 110801677
2-(2-methoxy-5-methylphenyl)-1-[4-(pyridine-4-carbonyl)piperazin-1-yl]ethanone
CID 110803118
(6S)-1-[2-(2-methoxy-5-methylphenyl)acetyl]-N,4-dimethyl-1,4-diazepane-6-carboxamide
CID 124969966
N-cyclopentyl-4-[2-(2-methoxy-5-methylphenyl)acetyl]piperazine-1-carboxamide
CID 110812906
1-[4-[2-(2-methoxy-5-methylphenyl)acetyl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 110802590
4-[2-(2-methoxy-5-methylphenyl)acetyl]-N-phenylpiperazine-1-carboxamide
CID 110812902
1-[2-(2-methoxy-5-methylphenyl)acetyl]-2,3-dihydroindole-3-carboxylic acid
CID 120691732
(2S)-1-[2-(2-methoxy-5-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 61137099
2-(2-methoxy-5-methylphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone
CID 124956873
(3aS,7aS)-2-[2-(2-methoxy-5-methylphenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626701

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone?
The IUPAC name of 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone (CID 79403824) is 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone.
What is the SMILES notation for 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone?
The canonical SMILES for 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone is COc1ccc(C)cc1CC(=O)N1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone?
The InChIKey is GDJSHHVMIZZOHI-TXEJJXNPSA-N. The full InChI is InChI=1S/C14H19NO4/c1-9-3-4-13(19-2)10(5-9)6-14(18)15-7-11(16)12(17)8-15/h3-5,11-12,16-17H,6-8H2,1-2H3/t11-,12+.
What are the key properties of 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone?
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone has a molecular weight of 265.31 g/mol, XLogP of 0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone is sourced from PubChem (CID 79403824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).