ethyl 1-[(3-phenoxyphenyl)methyl]piperidine-3-carboxylate

C21H25NO3 — CID 2838057

IUPACethyl 1-[(3-phenoxyphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2cccc(Oc3ccccc3)c2)C1
InChIInChI=1S/C21H25NO3/c1-2-24-21(23)18-9-7-13-22(16-18)15-17-8-6-12-20(14-17)25-19-10-4-3-5-11-19/h3-6,8,10-12,14,18H,2,7,9,13,15-16H2,1H3
InChIKeyLWFQOCDKPRJZQE-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.25
Rot. Bonds6

About ethyl 1-[(3-phenoxyphenyl)methyl]piperidine-3-carboxylate

ethyl 1-[(3-phenoxyphenyl)methyl]piperidine-3-carboxylate (PubChem CID 2838057) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is ethyl 1-[(3-phenoxyphenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-phenoxyphenyl)methyl]piperidine-3-carboxylate
PubChem CID2838057
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Nameethyl 1-[(3-phenoxyphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2cccc(Oc3ccccc3)c2)C1
InChIInChI=1S/C21H25NO3/c1-2-24-21(23)18-9-7-13-22(16-18)15-17-8-6-12-20(14-17)25-19-10-4-3-5-11-19/h3-6,8,10-12,14,18H,2,7,9,13,15-16H2,1H3
InChIKeyLWFQOCDKPRJZQE-UHFFFAOYSA-N
XLogP4.25
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-phenoxyphenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[(3-phenoxyphenyl)methyl]piperidine-3-carboxylate (CID 2838057) is ethyl 1-[(3-phenoxyphenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(3-phenoxyphenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(3-phenoxyphenyl)methyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(Cc2cccc(Oc3ccccc3)c2)C1.
What is the InChIKey of ethyl 1-[(3-phenoxyphenyl)methyl]piperidine-3-carboxylate?
The InChIKey is LWFQOCDKPRJZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-2-24-21(23)18-9-7-13-22(16-18)15-17-8-6-12-20(14-17)25-19-10-4-3-5-11-19/h3-6,8,10-12,14,18H,2,7,9,13,15-16H2,1H3.
What are the key properties of ethyl 1-[(3-phenoxyphenyl)methyl]piperidine-3-carboxylate?
ethyl 1-[(3-phenoxyphenyl)methyl]piperidine-3-carboxylate has a molecular weight of 339.44 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-phenoxyphenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 2838057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).