ethyl 1-[(3-phenylmethoxyphenyl)methyl]piperidine-2-carboxylate

C22H27NO3 — CID 3949969

IUPACethyl 1-[(3-phenylmethoxyphenyl)methyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1Cc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C22H27NO3/c1-2-25-22(24)21-13-6-7-14-23(21)16-19-11-8-12-20(15-19)26-17-18-9-4-3-5-10-18/h3-5,8-12,15,21H,2,6-7,13-14,16-17H2,1H3
InChIKeySBCAIXMOYFIGDQ-UHFFFAOYSA-N
MW353.46 g/mol
LogP4.18
Rot. Bonds7

About ethyl 1-[(3-phenylmethoxyphenyl)methyl]piperidine-2-carboxylate

ethyl 1-[(3-phenylmethoxyphenyl)methyl]piperidine-2-carboxylate (PubChem CID 3949969) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is ethyl 1-[(3-phenylmethoxyphenyl)methyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-phenylmethoxyphenyl)methyl]piperidine-2-carboxylate
PubChem CID3949969
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Nameethyl 1-[(3-phenylmethoxyphenyl)methyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1Cc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C22H27NO3/c1-2-25-22(24)21-13-6-7-14-23(21)16-19-11-8-12-20(15-19)26-17-18-9-4-3-5-10-18/h3-5,8-12,15,21H,2,6-7,13-14,16-17H2,1H3
InChIKeySBCAIXMOYFIGDQ-UHFFFAOYSA-N
XLogP4.18
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 ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-phenylmethoxyphenyl)methyl]piperidine-2-carboxylate?
The IUPAC name of ethyl 1-[(3-phenylmethoxyphenyl)methyl]piperidine-2-carboxylate (CID 3949969) is ethyl 1-[(3-phenylmethoxyphenyl)methyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[(3-phenylmethoxyphenyl)methyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-[(3-phenylmethoxyphenyl)methyl]piperidine-2-carboxylate is CCOC(=O)C1CCCCN1Cc1cccc(OCc2ccccc2)c1.
What is the InChIKey of ethyl 1-[(3-phenylmethoxyphenyl)methyl]piperidine-2-carboxylate?
The InChIKey is SBCAIXMOYFIGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-2-25-22(24)21-13-6-7-14-23(21)16-19-11-8-12-20(15-19)26-17-18-9-4-3-5-10-18/h3-5,8-12,15,21H,2,6-7,13-14,16-17H2,1H3.
What are the key properties of ethyl 1-[(3-phenylmethoxyphenyl)methyl]piperidine-2-carboxylate?
ethyl 1-[(3-phenylmethoxyphenyl)methyl]piperidine-2-carboxylate has a molecular weight of 353.46 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-phenylmethoxyphenyl)methyl]piperidine-2-carboxylate is sourced from PubChem (CID 3949969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).