ethyl 1-(3-ethoxy-3-oxopropyl)-6-(phenylmethoxymethyl)piperidine-3-carboxylate

C21H31NO5 — CID 11717794

IUPACethyl 1-(3-ethoxy-3-oxopropyl)-6-(phenylmethoxymethyl)piperidine-3-carboxylate
SMILESCCOC(=O)CCN1CC(C(=O)OCC)CCC1COCc1ccccc1
InChIInChI=1S/C21H31NO5/c1-3-26-20(23)12-13-22-14-18(21(24)27-4-2)10-11-19(22)16-25-15-17-8-6-5-7-9-17/h5-9,18-19H,3-4,10-16H2,1-2H3
InChIKeyZAIDVBLEGBGWMZ-UHFFFAOYSA-N
MW377.48 g/mol
LogP2.80
Rot. Bonds10

About ethyl 1-(3-ethoxy-3-oxopropyl)-6-(phenylmethoxymethyl)piperidine-3-carboxylate

ethyl 1-(3-ethoxy-3-oxopropyl)-6-(phenylmethoxymethyl)piperidine-3-carboxylate (PubChem CID 11717794) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is ethyl 1-(3-ethoxy-3-oxopropyl)-6-(phenylmethoxymethyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-ethoxy-3-oxopropyl)-6-(phenylmethoxymethyl)piperidine-3-carboxylate
PubChem CID11717794
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Nameethyl 1-(3-ethoxy-3-oxopropyl)-6-(phenylmethoxymethyl)piperidine-3-carboxylate
SMILESCCOC(=O)CCN1CC(C(=O)OCC)CCC1COCc1ccccc1
InChIInChI=1S/C21H31NO5/c1-3-26-20(23)12-13-22-14-18(21(24)27-4-2)10-11-19(22)16-25-15-17-8-6-5-7-9-17/h5-9,18-19H,3-4,10-16H2,1-2H3
InChIKeyZAIDVBLEGBGWMZ-UHFFFAOYSA-N
XLogP2.80
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-(3-ethoxy-3-oxopropyl)-6-(phenylmethoxymethyl)piperidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-ethoxy-3-oxopropyl)-6-(phenylmethoxymethyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(3-ethoxy-3-oxopropyl)-6-(phenylmethoxymethyl)piperidine-3-carboxylate (CID 11717794) is ethyl 1-(3-ethoxy-3-oxopropyl)-6-(phenylmethoxymethyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-ethoxy-3-oxopropyl)-6-(phenylmethoxymethyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(3-ethoxy-3-oxopropyl)-6-(phenylmethoxymethyl)piperidine-3-carboxylate is CCOC(=O)CCN1CC(C(=O)OCC)CCC1COCc1ccccc1.
What is the InChIKey of ethyl 1-(3-ethoxy-3-oxopropyl)-6-(phenylmethoxymethyl)piperidine-3-carboxylate?
The InChIKey is ZAIDVBLEGBGWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO5/c1-3-26-20(23)12-13-22-14-18(21(24)27-4-2)10-11-19(22)16-25-15-17-8-6-5-7-9-17/h5-9,18-19H,3-4,10-16H2,1-2H3.
What are the key properties of ethyl 1-(3-ethoxy-3-oxopropyl)-6-(phenylmethoxymethyl)piperidine-3-carboxylate?
ethyl 1-(3-ethoxy-3-oxopropyl)-6-(phenylmethoxymethyl)piperidine-3-carboxylate has a molecular weight of 377.48 g/mol, XLogP of 2.80, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-ethoxy-3-oxopropyl)-6-(phenylmethoxymethyl)piperidine-3-carboxylate is sourced from PubChem (CID 11717794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).