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

C21H25NO3 — CID 2838010

IUPACethyl 1-[(3-phenoxyphenyl)methyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C21H25NO3/c1-2-24-21(23)20-13-6-7-14-22(20)16-17-9-8-12-19(15-17)25-18-10-4-3-5-11-18/h3-5,8-12,15,20H,2,6-7,13-14,16H2,1H3
InChIKeyRIWWOJCZCXFRRY-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.40
Rot. Bonds6

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

ethyl 1-[(3-phenoxyphenyl)methyl]piperidine-2-carboxylate (PubChem CID 2838010) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is ethyl 1-[(3-phenoxyphenyl)methyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-phenoxyphenyl)methyl]piperidine-2-carboxylate
PubChem CID2838010
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Nameethyl 1-[(3-phenoxyphenyl)methyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1Cc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C21H25NO3/c1-2-24-21(23)20-13-6-7-14-22(20)16-17-9-8-12-19(15-17)25-18-10-4-3-5-11-18/h3-5,8-12,15,20H,2,6-7,13-14,16H2,1H3
InChIKeyRIWWOJCZCXFRRY-UHFFFAOYSA-N
XLogP4.40
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 ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[(3-methylphenyl)methyl]piperidine-2-carboxylate
CID 2837990
ethyl (2R)-1-[(3-methylphenyl)methyl]piperidine-2-carboxylate
CID 791469
ethyl (2R)-1-[(3-fluorophenyl)methyl]piperidine-2-carboxylate
CID 765373
ethyl 1-[(3-carbamoylphenyl)methyl]piperidine-2-carboxylate
CID 115280703
2-ethoxyethyl (2S)-1-benzylpiperidine-2-carboxylate
CID 97216470
ethyl (2S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 7446357
ethyl 4-(4-butoxyphenyl)sulfonyl-1-[(3-phenoxyphenyl)methyl]piperidine-2-carboxylate
CID 70114638
ethyl (3R)-2-oxo-1-[(3-phenoxyphenyl)methyl]piperidine-3-carboxylate
CID 125490075
ethyl 1-[(4-chlorophenyl)methyl]piperidine-2-carboxylate
CID 2838557
methyl 1-benzylpiperidine-2-carboxylate
CID 10443988
ethyl 1-[(4-bromophenyl)methyl]piperidine-2-carboxylate
CID 2838481
ethyl (2S)-1-[[3-(1-thiophen-2-ylsulfonylpiperidin-4-yl)oxyphenyl]methyl]piperidine-2-carboxylate
CID 26360357

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-phenoxyphenyl)methyl]piperidine-2-carboxylate?
The IUPAC name of ethyl 1-[(3-phenoxyphenyl)methyl]piperidine-2-carboxylate (CID 2838010) is ethyl 1-[(3-phenoxyphenyl)methyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[(3-phenoxyphenyl)methyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-[(3-phenoxyphenyl)methyl]piperidine-2-carboxylate is CCOC(=O)C1CCCCN1Cc1cccc(Oc2ccccc2)c1.
What is the InChIKey of ethyl 1-[(3-phenoxyphenyl)methyl]piperidine-2-carboxylate?
The InChIKey is RIWWOJCZCXFRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-2-24-21(23)20-13-6-7-14-22(20)16-17-9-8-12-19(15-17)25-18-10-4-3-5-11-18/h3-5,8-12,15,20H,2,6-7,13-14,16H2,1H3.
What are the key properties of ethyl 1-[(3-phenoxyphenyl)methyl]piperidine-2-carboxylate?
ethyl 1-[(3-phenoxyphenyl)methyl]piperidine-2-carboxylate has a molecular weight of 339.44 g/mol, XLogP of 4.40, 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-2-carboxylate is sourced from PubChem (CID 2838010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).