methyl 4-(4-ethoxypiperidin-2-yl)-3-methylbenzoate

C16H23NO3 — CID 177175272

IUPACmethyl 4-(4-ethoxypiperidin-2-yl)-3-methylbenzoate
SMILESCCOC1CCNC(c2ccc(C(=O)OC)cc2C)C1
InChIInChI=1S/C16H23NO3/c1-4-20-13-7-8-17-15(10-13)14-6-5-12(9-11(14)2)16(18)19-3/h5-6,9,13,15,17H,4,7-8,10H2,1-3H3
InChIKeyVXLSSEQIYUKEDL-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.61
Rot. Bonds4

About methyl 4-(4-ethoxypiperidin-2-yl)-3-methylbenzoate

methyl 4-(4-ethoxypiperidin-2-yl)-3-methylbenzoate (PubChem CID 177175272) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is methyl 4-(4-ethoxypiperidin-2-yl)-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-(4-ethoxypiperidin-2-yl)-3-methylbenzoate
PubChem CID177175272
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Namemethyl 4-(4-ethoxypiperidin-2-yl)-3-methylbenzoate
SMILESCCOC1CCNC(c2ccc(C(=O)OC)cc2C)C1
InChIInChI=1S/C16H23NO3/c1-4-20-13-7-8-17-15(10-13)14-6-5-12(9-11(14)2)16(18)19-3/h5-6,9,13,15,17H,4,7-8,10H2,1-3H3
InChIKeyVXLSSEQIYUKEDL-UHFFFAOYSA-N
XLogP2.61
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-ethoxypiperidin-2-yl)-3-methylbenzoate?
The IUPAC name of methyl 4-(4-ethoxypiperidin-2-yl)-3-methylbenzoate (CID 177175272) is methyl 4-(4-ethoxypiperidin-2-yl)-3-methylbenzoate.
What is the SMILES notation for methyl 4-(4-ethoxypiperidin-2-yl)-3-methylbenzoate?
The canonical SMILES for methyl 4-(4-ethoxypiperidin-2-yl)-3-methylbenzoate is CCOC1CCNC(c2ccc(C(=O)OC)cc2C)C1.
What is the InChIKey of methyl 4-(4-ethoxypiperidin-2-yl)-3-methylbenzoate?
The InChIKey is VXLSSEQIYUKEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-4-20-13-7-8-17-15(10-13)14-6-5-12(9-11(14)2)16(18)19-3/h5-6,9,13,15,17H,4,7-8,10H2,1-3H3.
What are the key properties of methyl 4-(4-ethoxypiperidin-2-yl)-3-methylbenzoate?
methyl 4-(4-ethoxypiperidin-2-yl)-3-methylbenzoate has a molecular weight of 277.36 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-ethoxypiperidin-2-yl)-3-methylbenzoate is sourced from PubChem (CID 177175272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).