ethyl 1-[(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylate

C22H27NO3 — CID 2846092

IUPACethyl 1-[(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2ccc(OCc3ccccc3)cc2)C1
InChIInChI=1S/C22H27NO3/c1-2-25-22(24)20-9-6-14-23(16-20)15-18-10-12-21(13-11-18)26-17-19-7-4-3-5-8-19/h3-5,7-8,10-13,20H,2,6,9,14-17H2,1H3
InChIKeyITIJJDJOKWSMDQ-UHFFFAOYSA-N
MW353.46 g/mol
LogP4.04
Rot. Bonds7

About ethyl 1-[(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylate

ethyl 1-[(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylate (PubChem CID 2846092) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is ethyl 1-[(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylate
PubChem CID2846092
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Nameethyl 1-[(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2ccc(OCc3ccccc3)cc2)C1
InChIInChI=1S/C22H27NO3/c1-2-25-22(24)20-9-6-14-23(16-20)15-18-10-12-21(13-11-18)26-17-19-7-4-3-5-8-19/h3-5,7-8,10-13,20H,2,6,9,14-17H2,1H3
InChIKeyITIJJDJOKWSMDQ-UHFFFAOYSA-N
XLogP4.04
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-1-[3-(4-phenylmethoxyphenoxy)propyl]piperidine-3-carboxylate
CID 40800660
ethyl 1-[(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylate;oxalic acid
CID 23724214
ethyl (3R)-1-[(4-hydroxyphenyl)methyl]piperidine-3-carboxylate
CID 764762
ethyl 1-[(4-chlorophenyl)methyl]piperidine-3-carboxylate
CID 2838484
ethyl (3R)-1-[(4-cyanophenyl)methyl]piperidine-3-carboxylate
CID 40800844
1-benzyl-N-(4-phenylmethoxyphenyl)piperidine-3-carboxamide
CID 43922210
ethyl 1-benzylpyrrolidine-3-carboxylate;formonitrile
CID 143159635
3-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]benzoic acid
CID 122028809
ethyl (3S)-1-(2-phenylethyl)piperidine-3-carboxylate
CID 783175
ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylate
CID 2838402
(3R)-1-[(4-phenylmethoxyphenyl)methyl]-3-pyrrolidin-1-ylpiperidine
CID 28784062
ethyl 1-[(4-morpholin-4-ylphenyl)methyl]piperidine-3-carboxylate
CID 75385964

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylate (CID 2846092) is ethyl 1-[(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(Cc2ccc(OCc3ccccc3)cc2)C1.
What is the InChIKey of ethyl 1-[(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylate?
The InChIKey is ITIJJDJOKWSMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-2-25-22(24)20-9-6-14-23(16-20)15-18-10-12-21(13-11-18)26-17-19-7-4-3-5-8-19/h3-5,7-8,10-13,20H,2,6,9,14-17H2,1H3.
What are the key properties of ethyl 1-[(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylate?
ethyl 1-[(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylate has a molecular weight of 353.46 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 2846092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).