[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-phenoxybenzoate

C21H23NO4 — CID 17409284

IUPAC[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-phenoxybenzoate
SMILESCC1CCCN(C(=O)COC(=O)c2cccc(Oc3ccccc3)c2)C1
InChIInChI=1S/C21H23NO4/c1-16-7-6-12-22(14-16)20(23)15-25-21(24)17-8-5-11-19(13-17)26-18-9-3-2-4-10-18/h2-5,8-11,13,16H,6-7,12,14-15H2,1H3
InChIKeyRCRUPBVFSXRWNE-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.89
Rot. Bonds5

About [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-phenoxybenzoate

[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-phenoxybenzoate (PubChem CID 17409284) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-phenoxybenzoate.

Molecular Properties

Compound Name[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-phenoxybenzoate
PubChem CID17409284
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-phenoxybenzoate
SMILESCC1CCCN(C(=O)COC(=O)c2cccc(Oc3ccccc3)c2)C1
InChIInChI=1S/C21H23NO4/c1-16-7-6-12-22(14-16)20(23)15-25-21(24)17-8-5-11-19(13-17)26-18-9-3-2-4-10-18/h2-5,8-11,13,16H,6-7,12,14-15H2,1H3
InChIKeyRCRUPBVFSXRWNE-UHFFFAOYSA-N
XLogP3.89
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-methylbenzoate
CID 2401543
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-benzoylbenzoate
CID 18078989
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-(benzenesulfonamido)benzoate
CID 7247767
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-phenoxybenzoate
CID 23909728
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2094002
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 9107081
1-[(3R)-3-methylpiperidin-1-yl]-2-phenoxyethanone
CID 40543103
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-phenoxypyridine-3-carboxylate
CID 55355379
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methylbenzoate
CID 2355163
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 7981258
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 7738702
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678453

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-phenoxybenzoate?
The IUPAC name of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-phenoxybenzoate (CID 17409284) is [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-phenoxybenzoate.
What is the SMILES notation for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-phenoxybenzoate?
The canonical SMILES for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-phenoxybenzoate is CC1CCCN(C(=O)COC(=O)c2cccc(Oc3ccccc3)c2)C1.
What is the InChIKey of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-phenoxybenzoate?
The InChIKey is RCRUPBVFSXRWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-16-7-6-12-22(14-16)20(23)15-25-21(24)17-8-5-11-19(13-17)26-18-9-3-2-4-10-18/h2-5,8-11,13,16H,6-7,12,14-15H2,1H3.
What are the key properties of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-phenoxybenzoate?
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-phenoxybenzoate has a molecular weight of 353.42 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-phenoxybenzoate is sourced from PubChem (CID 17409284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).