methyl 4-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]benzoate

C16H21NO4 — CID 60624261

IUPACmethyl 4-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)N2CCCC(C)C2)cc1
InChIInChI=1S/C16H21NO4/c1-12-4-3-9-17(10-12)15(18)11-21-14-7-5-13(6-8-14)16(19)20-2/h5-8,12H,3-4,9-11H2,1-2H3
InChIKeyNVXHNMDWJRRXPW-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.11
Rot. Bonds4

About methyl 4-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]benzoate

methyl 4-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]benzoate (PubChem CID 60624261) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 4-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]benzoate
PubChem CID60624261
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namemethyl 4-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)N2CCCC(C)C2)cc1
InChIInChI=1S/C16H21NO4/c1-12-4-3-9-17(10-12)15(18)11-21-14-7-5-13(6-8-14)16(19)20-2/h5-8,12H,3-4,9-11H2,1-2H3
InChIKeyNVXHNMDWJRRXPW-UHFFFAOYSA-N
XLogP2.11
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[2-(azetidin-1-yl)-2-oxoethoxy]benzoate
CID 60743515
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678453
2-(4-aminophenoxy)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 28689718
2-(4-fluorophenoxy)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 829809
1-[(3R)-3-methylpiperidin-1-yl]-2-phenoxyethanone
CID 40543103
methyl 4-[(E)-3-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate
CID 42968024
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 9107081
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methylbenzoate
CID 2355163
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-(4-benzoylphenoxy)acetate
CID 8925634
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-acetamidobenzoate
CID 4652070
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 5017264
2-(4-chloro-3-methylphenoxy)-1-(3-methylpiperidin-1-yl)ethanone
CID 112978910

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]benzoate?
The IUPAC name of methyl 4-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]benzoate (CID 60624261) is methyl 4-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 4-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 4-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]benzoate is COC(=O)c1ccc(OCC(=O)N2CCCC(C)C2)cc1.
What is the InChIKey of methyl 4-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]benzoate?
The InChIKey is NVXHNMDWJRRXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-12-4-3-9-17(10-12)15(18)11-21-14-7-5-13(6-8-14)16(19)20-2/h5-8,12H,3-4,9-11H2,1-2H3.
What are the key properties of methyl 4-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]benzoate?
methyl 4-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]benzoate has a molecular weight of 291.35 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3-methylpiperidin-1-yl)-2-oxoethoxy]benzoate is sourced from PubChem (CID 60624261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).