[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methylbenzoate

C16H21NO3 — CID 2355163

IUPAC[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N2CCC[C@@H](C)C2)cc1
InChIInChI=1S/C16H21NO3/c1-12-5-7-14(8-6-12)16(19)20-11-15(18)17-9-3-4-13(2)10-17/h5-8,13H,3-4,9-11H2,1-2H3/t13-/m1/s1
InChIKeyFZAQERUOWVGAEY-CYBMUJFWSA-N
MW275.35 g/mol
LogP2.41
Rot. Bonds3

About [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methylbenzoate

[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methylbenzoate (PubChem CID 2355163) 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] 4-methylbenzoate.

Molecular Properties

Compound Name[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methylbenzoate
PubChem CID2355163
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N2CCC[C@@H](C)C2)cc1
InChIInChI=1S/C16H21NO3/c1-12-5-7-14(8-6-12)16(19)20-11-15(18)17-9-3-4-13(2)10-17/h5-8,13H,3-4,9-11H2,1-2H3/t13-/m1/s1
InChIKeyFZAQERUOWVGAEY-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-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-benzoylbenzoate
CID 18078989
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-methylbenzoate
CID 2401543
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-acetamidobenzoate
CID 4652070
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678453
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 4-(4-methylphenyl)benzoate
CID 23739221
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 7830653
(2-oxo-2-pyrrolidin-1-ylethyl) 4-methylbenzoate;propane
CID 145271189
[2-(azetidin-1-yl)-2-oxoethyl] 4-methylbenzoate;butane
CID 145271247
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-(2-oxopiperidin-1-yl)benzoate
CID 55441601
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 9107081
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 7377138
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8914867

Frequently Asked Questions

What is the IUPAC name of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methylbenzoate?
The IUPAC name of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methylbenzoate (CID 2355163) is [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methylbenzoate.
What is the SMILES notation for [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methylbenzoate?
The canonical SMILES for [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)N2CCC[C@@H](C)C2)cc1.
What is the InChIKey of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methylbenzoate?
The InChIKey is FZAQERUOWVGAEY-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H21NO3/c1-12-5-7-14(8-6-12)16(19)20-11-15(18)17-9-3-4-13(2)10-17/h5-8,13H,3-4,9-11H2,1-2H3/t13-/m1/s1.
What are the key properties of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methylbenzoate?
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-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] 4-methylbenzoate is sourced from PubChem (CID 2355163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).