ethyl 1-(oxan-4-yl)-4-(2-phenoxyethyl)piperidine-4-carboxylate

C21H31NO4 — CID 42120534

IUPACethyl 1-(oxan-4-yl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(CCOc2ccccc2)CCN(C2CCOCC2)CC1
InChIInChI=1S/C21H31NO4/c1-2-25-20(23)21(12-17-26-19-6-4-3-5-7-19)10-13-22(14-11-21)18-8-15-24-16-9-18/h3-7,18H,2,8-17H2,1H3
InChIKeyVIBUTOFFJDTPPC-UHFFFAOYSA-N
MW361.48 g/mol
LogP3.28
Rot. Bonds7

About ethyl 1-(oxan-4-yl)-4-(2-phenoxyethyl)piperidine-4-carboxylate

ethyl 1-(oxan-4-yl)-4-(2-phenoxyethyl)piperidine-4-carboxylate (PubChem CID 42120534) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is ethyl 1-(oxan-4-yl)-4-(2-phenoxyethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(oxan-4-yl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
PubChem CID42120534
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Nameethyl 1-(oxan-4-yl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(CCOc2ccccc2)CCN(C2CCOCC2)CC1
InChIInChI=1S/C21H31NO4/c1-2-25-20(23)21(12-17-26-19-6-4-3-5-7-19)10-13-22(14-11-21)18-8-15-24-16-9-18/h3-7,18H,2,8-17H2,1H3
InChIKeyVIBUTOFFJDTPPC-UHFFFAOYSA-N
XLogP3.28
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1-(oxan-4-yl)-4-(2-phenoxyethyl)piperidine-4-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-(oxan-4-yl)-4-(2-phenoxyethyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(oxan-4-yl)-4-(2-phenoxyethyl)piperidine-4-carboxylate (CID 42120534) is ethyl 1-(oxan-4-yl)-4-(2-phenoxyethyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(oxan-4-yl)-4-(2-phenoxyethyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(oxan-4-yl)-4-(2-phenoxyethyl)piperidine-4-carboxylate is CCOC(=O)C1(CCOc2ccccc2)CCN(C2CCOCC2)CC1.
What is the InChIKey of ethyl 1-(oxan-4-yl)-4-(2-phenoxyethyl)piperidine-4-carboxylate?
The InChIKey is VIBUTOFFJDTPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4/c1-2-25-20(23)21(12-17-26-19-6-4-3-5-7-19)10-13-22(14-11-21)18-8-15-24-16-9-18/h3-7,18H,2,8-17H2,1H3.
What are the key properties of ethyl 1-(oxan-4-yl)-4-(2-phenoxyethyl)piperidine-4-carboxylate?
ethyl 1-(oxan-4-yl)-4-(2-phenoxyethyl)piperidine-4-carboxylate has a molecular weight of 361.48 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(oxan-4-yl)-4-(2-phenoxyethyl)piperidine-4-carboxylate is sourced from PubChem (CID 42120534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).