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

C17H25NO3 — CID 2838238

IUPACethyl 1-[(4-ethoxyphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2ccc(OCC)cc2)C1
InChIInChI=1S/C17H25NO3/c1-3-20-16-9-7-14(8-10-16)12-18-11-5-6-15(13-18)17(19)21-4-2/h7-10,15H,3-6,11-13H2,1-2H3
InChIKeyMQGQVPXXDSPQIX-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.86
Rot. Bonds6

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

ethyl 1-[(4-ethoxyphenyl)methyl]piperidine-3-carboxylate (PubChem CID 2838238) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is ethyl 1-[(4-ethoxyphenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-ethoxyphenyl)methyl]piperidine-3-carboxylate
PubChem CID2838238
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Nameethyl 1-[(4-ethoxyphenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2ccc(OCC)cc2)C1
InChIInChI=1S/C17H25NO3/c1-3-20-16-9-7-14(8-10-16)12-18-11-5-6-15(13-18)17(19)21-4-2/h7-10,15H,3-6,11-13H2,1-2H3
InChIKeyMQGQVPXXDSPQIX-UHFFFAOYSA-N
XLogP2.86
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-ethoxyphenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[(4-ethoxyphenyl)methyl]piperidine-3-carboxylate (CID 2838238) is ethyl 1-[(4-ethoxyphenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(4-ethoxyphenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(4-ethoxyphenyl)methyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(Cc2ccc(OCC)cc2)C1.
What is the InChIKey of ethyl 1-[(4-ethoxyphenyl)methyl]piperidine-3-carboxylate?
The InChIKey is MQGQVPXXDSPQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-3-20-16-9-7-14(8-10-16)12-18-11-5-6-15(13-18)17(19)21-4-2/h7-10,15H,3-6,11-13H2,1-2H3.
What are the key properties of ethyl 1-[(4-ethoxyphenyl)methyl]piperidine-3-carboxylate?
ethyl 1-[(4-ethoxyphenyl)methyl]piperidine-3-carboxylate has a molecular weight of 291.39 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-ethoxyphenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 2838238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).