[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-methylbenzoate

C16H21NO3 — CID 2401543

IUPAC[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)N2CCC[C@@H](C)C2)c1
InChIInChI=1S/C16H21NO3/c1-12-5-3-7-14(9-12)16(19)20-11-15(18)17-8-4-6-13(2)10-17/h3,5,7,9,13H,4,6,8,10-11H2,1-2H3/t13-/m1/s1
InChIKeyOZGCZZQBTVTDIR-CYBMUJFWSA-N
MW275.35 g/mol
LogP2.41
Rot. Bonds3

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

[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-methylbenzoate (PubChem CID 2401543) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-methylbenzoate.

Molecular Properties

Compound Name[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-methylbenzoate
PubChem CID2401543
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)N2CCC[C@@H](C)C2)c1
InChIInChI=1S/C16H21NO3/c1-12-5-3-7-14(9-12)16(19)20-11-15(18)17-8-4-6-13(2)10-17/h3,5,7,9,13H,4,6,8,10-11H2,1-2H3/t13-/m1/s1
InChIKeyOZGCZZQBTVTDIR-CYBMUJFWSA-N
XLogP2.41
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methylbenzoate
CID 2355163
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 3-phenoxybenzoate
CID 17409284
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 16536941
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-benzoylbenzoate
CID 18078989
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2094002
(3-methylphenyl)-(3-methylpiperidin-1-yl)methanone
CID 3113385
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-(benzenesulfonamido)benzoate
CID 7247767
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 7981258
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 7840667
3-methyl-N-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]benzamide
CID 17018957
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-acetamidobenzoate
CID 4652070
(4-methylazepan-1-yl)-(3-methylphenyl)methanone
CID 84581250

Frequently Asked Questions

What is the IUPAC name of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-methylbenzoate?
The IUPAC name of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-methylbenzoate (CID 2401543) is [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-methylbenzoate.
What is the SMILES notation for [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-methylbenzoate?
The canonical SMILES for [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-methylbenzoate is Cc1cccc(C(=O)OCC(=O)N2CCC[C@@H](C)C2)c1.
What is the InChIKey of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-methylbenzoate?
The InChIKey is OZGCZZQBTVTDIR-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H21NO3/c1-12-5-3-7-14(9-12)16(19)20-11-15(18)17-8-4-6-13(2)10-17/h3,5,7,9,13H,4,6,8,10-11H2,1-2H3/t13-/m1/s1.
What are the key properties of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-methylbenzoate?
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-methylbenzoate has a molecular weight of 275.35 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-methylbenzoate is sourced from PubChem (CID 2401543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).