methyl 4-[(3R)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-4-oxobutanoate

C19H27NO5 — CID 26411573

IUPACmethyl 4-[(3R)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCC[C@@](CO)(CCOc2ccccc2)C1
InChIInChI=1S/C19H27NO5/c1-24-18(23)9-8-17(22)20-12-5-10-19(14-20,15-21)11-13-25-16-6-3-2-4-7-16/h2-4,6-7,21H,5,8-15H2,1H3/t19-/m1/s1
InChIKeyTZXAQIZWVAWCNC-LJQANCHMSA-N
MW349.43 g/mol
LogP2.01
Rot. Bonds8

About methyl 4-[(3R)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-4-oxobutanoate

methyl 4-[(3R)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-4-oxobutanoate (PubChem CID 26411573) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is methyl 4-[(3R)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(3R)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-4-oxobutanoate
PubChem CID26411573
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Namemethyl 4-[(3R)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCC[C@@](CO)(CCOc2ccccc2)C1
InChIInChI=1S/C19H27NO5/c1-24-18(23)9-8-17(22)20-12-5-10-19(14-20,15-21)11-13-25-16-6-3-2-4-7-16/h2-4,6-7,21H,5,8-15H2,1H3/t19-/m1/s1
InChIKeyTZXAQIZWVAWCNC-LJQANCHMSA-N
XLogP2.01
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(3R)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3S)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one
CID 42565161
2-(3-chlorophenyl)-1-[(3R)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]ethanone
CID 26407540
[(3S)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 42591222
1-[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-2-(2-methylphenoxy)ethanone
CID 97117000
1-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 72854038
2-(3,4-dimethylphenoxy)-1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]ethanone
CID 97130859
2,3-dihydro-1,4-benzodioxin-6-yl-[3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]methanone
CID 45236488
1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
CID 97141785
1-[3-(2-oxo-2-piperidin-1-ylethyl)-3-(phenoxymethyl)piperidin-1-yl]hexan-1-one
CID 110081460
1-[(3R)-3-(2-oxo-2-piperidin-1-ylethyl)-3-(phenoxymethyl)piperidin-1-yl]hexan-1-one
CID 125023527
[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-(1-phenylcyclopentyl)methanone
CID 97155834
1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 45201155

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[(3R)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-4-oxobutanoate (CID 26411573) is methyl 4-[(3R)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(3R)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[(3R)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCC[C@@](CO)(CCOc2ccccc2)C1.
What is the InChIKey of methyl 4-[(3R)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-4-oxobutanoate?
The InChIKey is TZXAQIZWVAWCNC-LJQANCHMSA-N. The full InChI is InChI=1S/C19H27NO5/c1-24-18(23)9-8-17(22)20-12-5-10-19(14-20,15-21)11-13-25-16-6-3-2-4-7-16/h2-4,6-7,21H,5,8-15H2,1H3/t19-/m1/s1.
What are the key properties of methyl 4-[(3R)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-4-oxobutanoate?
methyl 4-[(3R)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-4-oxobutanoate has a molecular weight of 349.43 g/mol, XLogP of 2.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3R)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 26411573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).