ethyl 4-(2-phenoxyethyl)-1-(3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidine-4-carboxylate

C23H32N2O5 — CID 45205081

IUPACethyl 4-(2-phenoxyethyl)-1-(3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(CCOc2ccccc2)CCN(C(=O)C2CC(C(C)C)=NO2)CC1
InChIInChI=1S/C23H32N2O5/c1-4-28-22(27)23(12-15-29-18-8-6-5-7-9-18)10-13-25(14-11-23)21(26)20-16-19(17(2)3)24-30-20/h5-9,17,20H,4,10-16H2,1-3H3
InChIKeyZDPMPXJEHPXHSP-UHFFFAOYSA-N
MW416.52 g/mol
LogP3.43
Rot. Bonds8

About ethyl 4-(2-phenoxyethyl)-1-(3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidine-4-carboxylate

ethyl 4-(2-phenoxyethyl)-1-(3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidine-4-carboxylate (PubChem CID 45205081) has the molecular formula C23H32N2O5 and a molecular weight of 416.52 g/mol. Its IUPAC name is ethyl 4-(2-phenoxyethyl)-1-(3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-phenoxyethyl)-1-(3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidine-4-carboxylate
PubChem CID45205081
Molecular FormulaC23H32N2O5
Molecular Weight416.52 g/mol
Exact Mass416.23
IUPAC Nameethyl 4-(2-phenoxyethyl)-1-(3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1(CCOc2ccccc2)CCN(C(=O)C2CC(C(C)C)=NO2)CC1
InChIInChI=1S/C23H32N2O5/c1-4-28-22(27)23(12-15-29-18-8-6-5-7-9-18)10-13-25(14-11-23)21(26)20-16-19(17(2)3)24-30-20/h5-9,17,20H,4,10-16H2,1-3H3
InChIKeyZDPMPXJEHPXHSP-UHFFFAOYSA-N
XLogP3.43
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(2-phenoxyethyl)-1-(3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-phenoxyethyl)-1-(3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 4-(2-phenoxyethyl)-1-(3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidine-4-carboxylate (CID 45205081) is ethyl 4-(2-phenoxyethyl)-1-(3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-(2-phenoxyethyl)-1-(3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-(2-phenoxyethyl)-1-(3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidine-4-carboxylate is CCOC(=O)C1(CCOc2ccccc2)CCN(C(=O)C2CC(C(C)C)=NO2)CC1.
What is the InChIKey of ethyl 4-(2-phenoxyethyl)-1-(3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidine-4-carboxylate?
The InChIKey is ZDPMPXJEHPXHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O5/c1-4-28-22(27)23(12-15-29-18-8-6-5-7-9-18)10-13-25(14-11-23)21(26)20-16-19(17(2)3)24-30-20/h5-9,17,20H,4,10-16H2,1-3H3.
What are the key properties of ethyl 4-(2-phenoxyethyl)-1-(3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidine-4-carboxylate?
ethyl 4-(2-phenoxyethyl)-1-(3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidine-4-carboxylate has a molecular weight of 416.52 g/mol, XLogP of 3.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-phenoxyethyl)-1-(3-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 45205081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).