ethyl 3-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(oxolane-3-carbonyl)piperidine-3-carboxylate

C23H29FN2O5 — CID 110215380

IUPACethyl 3-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(oxolane-3-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(CC2CC(c3ccc(F)cc3)=NO2)CCCN(C(=O)C2CCOC2)C1
InChIInChI=1S/C23H29FN2O5/c1-2-30-22(28)23(9-3-10-26(15-23)21(27)17-8-11-29-14-17)13-19-12-20(25-31-19)16-4-6-18(24)7-5-16/h4-7,17,19H,2-3,8-15H2,1H3
InChIKeyYPJLJTXREKSYLX-UHFFFAOYSA-N
MW432.49 g/mol
LogP2.92
Rot. Bonds6

About ethyl 3-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(oxolane-3-carbonyl)piperidine-3-carboxylate

ethyl 3-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(oxolane-3-carbonyl)piperidine-3-carboxylate (PubChem CID 110215380) has the molecular formula C23H29FN2O5 and a molecular weight of 432.49 g/mol. Its IUPAC name is ethyl 3-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(oxolane-3-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(oxolane-3-carbonyl)piperidine-3-carboxylate
PubChem CID110215380
Molecular FormulaC23H29FN2O5
Molecular Weight432.49 g/mol
Exact Mass432.21
IUPAC Nameethyl 3-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(oxolane-3-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(CC2CC(c3ccc(F)cc3)=NO2)CCCN(C(=O)C2CCOC2)C1
InChIInChI=1S/C23H29FN2O5/c1-2-30-22(28)23(9-3-10-26(15-23)21(27)17-8-11-29-14-17)13-19-12-20(25-31-19)16-4-6-18(24)7-5-16/h4-7,17,19H,2-3,8-15H2,1H3
InChIKeyYPJLJTXREKSYLX-UHFFFAOYSA-N
XLogP2.92
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(oxolane-3-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 3-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(oxolane-3-carbonyl)piperidine-3-carboxylate (CID 110215380) is ethyl 3-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(oxolane-3-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(oxolane-3-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 3-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(oxolane-3-carbonyl)piperidine-3-carboxylate is CCOC(=O)C1(CC2CC(c3ccc(F)cc3)=NO2)CCCN(C(=O)C2CCOC2)C1.
What is the InChIKey of ethyl 3-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(oxolane-3-carbonyl)piperidine-3-carboxylate?
The InChIKey is YPJLJTXREKSYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O5/c1-2-30-22(28)23(9-3-10-26(15-23)21(27)17-8-11-29-14-17)13-19-12-20(25-31-19)16-4-6-18(24)7-5-16/h4-7,17,19H,2-3,8-15H2,1H3.
What are the key properties of ethyl 3-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(oxolane-3-carbonyl)piperidine-3-carboxylate?
ethyl 3-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(oxolane-3-carbonyl)piperidine-3-carboxylate has a molecular weight of 432.49 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(oxolane-3-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 110215380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).