ethyl 2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]acetate

C17H25NO2 — CID 83983402

IUPACethyl 2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]acetate
SMILESCCOC(=O)CC1CCN(Cc2cccc(C)c2)CC1
InChIInChI=1S/C17H25NO2/c1-3-20-17(19)12-15-7-9-18(10-8-15)13-16-6-4-5-14(2)11-16/h4-6,11,15H,3,7-10,12-13H2,1-2H3
InChIKeySKKIYJLSXKEIQC-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.16
Rot. Bonds5

About ethyl 2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]acetate

ethyl 2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]acetate (PubChem CID 83983402) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is ethyl 2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]acetate
PubChem CID83983402
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Nameethyl 2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]acetate
SMILESCCOC(=O)CC1CCN(Cc2cccc(C)c2)CC1
InChIInChI=1S/C17H25NO2/c1-3-20-17(19)12-15-7-9-18(10-8-15)13-16-6-4-5-14(2)11-16/h4-6,11,15H,3,7-10,12-13H2,1-2H3
InChIKeySKKIYJLSXKEIQC-UHFFFAOYSA-N
XLogP3.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]acetate?
The IUPAC name of ethyl 2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]acetate (CID 83983402) is ethyl 2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]acetate?
The canonical SMILES for ethyl 2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]acetate is CCOC(=O)CC1CCN(Cc2cccc(C)c2)CC1.
What is the InChIKey of ethyl 2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]acetate?
The InChIKey is SKKIYJLSXKEIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-3-20-17(19)12-15-7-9-18(10-8-15)13-16-6-4-5-14(2)11-16/h4-6,11,15H,3,7-10,12-13H2,1-2H3.
What are the key properties of ethyl 2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]acetate?
ethyl 2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]acetate has a molecular weight of 275.39 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]acetate is sourced from PubChem (CID 83983402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).