ethyl 2-(phenylmethoxymethyl)-1,2,3,4-tetrahydropyridine-5-carboxylate

C16H21NO3 — CID 11747788

IUPACethyl 2-(phenylmethoxymethyl)-1,2,3,4-tetrahydropyridine-5-carboxylate
SMILESCCOC(=O)C1=CNC(COCc2ccccc2)CC1
InChIInChI=1S/C16H21NO3/c1-2-20-16(18)14-8-9-15(17-10-14)12-19-11-13-6-4-3-5-7-13/h3-7,10,15,17H,2,8-9,11-12H2,1H3
InChIKeyYTLJITOPXJQXKL-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.40
Rot. Bonds6

About ethyl 2-(phenylmethoxymethyl)-1,2,3,4-tetrahydropyridine-5-carboxylate

ethyl 2-(phenylmethoxymethyl)-1,2,3,4-tetrahydropyridine-5-carboxylate (PubChem CID 11747788) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is ethyl 2-(phenylmethoxymethyl)-1,2,3,4-tetrahydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(phenylmethoxymethyl)-1,2,3,4-tetrahydropyridine-5-carboxylate
PubChem CID11747788
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nameethyl 2-(phenylmethoxymethyl)-1,2,3,4-tetrahydropyridine-5-carboxylate
SMILESCCOC(=O)C1=CNC(COCc2ccccc2)CC1
InChIInChI=1S/C16H21NO3/c1-2-20-16(18)14-8-9-15(17-10-14)12-19-11-13-6-4-3-5-7-13/h3-7,10,15,17H,2,8-9,11-12H2,1H3
InChIKeyYTLJITOPXJQXKL-UHFFFAOYSA-N
XLogP2.40
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(phenylmethoxymethyl)-1,2,3,4-tetrahydropyridine-5-carboxylate?
The IUPAC name of ethyl 2-(phenylmethoxymethyl)-1,2,3,4-tetrahydropyridine-5-carboxylate (CID 11747788) is ethyl 2-(phenylmethoxymethyl)-1,2,3,4-tetrahydropyridine-5-carboxylate.
What is the SMILES notation for ethyl 2-(phenylmethoxymethyl)-1,2,3,4-tetrahydropyridine-5-carboxylate?
The canonical SMILES for ethyl 2-(phenylmethoxymethyl)-1,2,3,4-tetrahydropyridine-5-carboxylate is CCOC(=O)C1=CNC(COCc2ccccc2)CC1.
What is the InChIKey of ethyl 2-(phenylmethoxymethyl)-1,2,3,4-tetrahydropyridine-5-carboxylate?
The InChIKey is YTLJITOPXJQXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-2-20-16(18)14-8-9-15(17-10-14)12-19-11-13-6-4-3-5-7-13/h3-7,10,15,17H,2,8-9,11-12H2,1H3.
What are the key properties of ethyl 2-(phenylmethoxymethyl)-1,2,3,4-tetrahydropyridine-5-carboxylate?
ethyl 2-(phenylmethoxymethyl)-1,2,3,4-tetrahydropyridine-5-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(phenylmethoxymethyl)-1,2,3,4-tetrahydropyridine-5-carboxylate is sourced from PubChem (CID 11747788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).