methyl 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate

C17H23NO4 — CID 112786430

IUPACmethyl 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate
SMILESCOC(=O)c1cccc(OCC(=O)N2CC(C)CC(C)C2)c1
InChIInChI=1S/C17H23NO4/c1-12-7-13(2)10-18(9-12)16(19)11-22-15-6-4-5-14(8-15)17(20)21-3/h4-6,8,12-13H,7,9-11H2,1-3H3
InChIKeyIXIOYFLNQHNZCP-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.36
Rot. Bonds4

About methyl 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate

methyl 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate (PubChem CID 112786430) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is methyl 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate
PubChem CID112786430
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Namemethyl 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate
SMILESCOC(=O)c1cccc(OCC(=O)N2CC(C)CC(C)C2)c1
InChIInChI=1S/C17H23NO4/c1-12-7-13(2)10-18(9-12)16(19)11-22-15-6-4-5-14(8-15)17(20)21-3/h4-6,8,12-13H,7,9-11H2,1-3H3
InChIKeyIXIOYFLNQHNZCP-UHFFFAOYSA-N
XLogP2.36
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoate
CID 112786434
N-[3-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethoxy]phenyl]acetamide
CID 2495335
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-phenoxyethanone
CID 670243
methyl 3-[2-oxo-2-[4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]benzoate
CID 164556787
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-(3-methylsulfonylphenoxy)ethanone
CID 94140358
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(carbamoylamino)benzoate
CID 8804135
1-[2-(3-bromophenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119572
methyl 3-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethoxy]benzoate
CID 55326037
2-(2,3-dihydro-1H-inden-5-yloxy)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 112775488
methyl N-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethoxy]phenyl]carbamate
CID 47059933
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 2592108
methyl 4-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]benzoate
CID 60624261

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate?
The IUPAC name of methyl 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate (CID 112786430) is methyl 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate is COC(=O)c1cccc(OCC(=O)N2CC(C)CC(C)C2)c1.
What is the InChIKey of methyl 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate?
The InChIKey is IXIOYFLNQHNZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-12-7-13(2)10-18(9-12)16(19)11-22-15-6-4-5-14(8-15)17(20)21-3/h4-6,8,12-13H,7,9-11H2,1-3H3.
What are the key properties of methyl 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate?
methyl 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate has a molecular weight of 305.37 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate is sourced from PubChem (CID 112786430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).