ethyl 1-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-4-carboxylate

C18H21FN2O4 — CID 19491738

IUPACethyl 1-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CC(c3ccc(F)cc3)=NO2)CC1
InChIInChI=1S/C18H21FN2O4/c1-2-24-18(23)13-7-9-21(10-8-13)17(22)16-11-15(20-25-16)12-3-5-14(19)6-4-12/h3-6,13,16H,2,7-11H2,1H3
InChIKeySLAWKZJWCWSYNQ-UHFFFAOYSA-N
MW348.37 g/mol
LogP2.12
Rot. Bonds4

About ethyl 1-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-4-carboxylate

ethyl 1-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-4-carboxylate (PubChem CID 19491738) has the molecular formula C18H21FN2O4 and a molecular weight of 348.37 g/mol. Its IUPAC name is ethyl 1-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-4-carboxylate
PubChem CID19491738
Molecular FormulaC18H21FN2O4
Molecular Weight348.37 g/mol
Exact Mass348.15
IUPAC Nameethyl 1-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2CC(c3ccc(F)cc3)=NO2)CC1
InChIInChI=1S/C18H21FN2O4/c1-2-24-18(23)13-7-9-21(10-8-13)17(22)16-11-15(20-25-16)12-3-5-14(19)6-4-12/h3-6,13,16H,2,7-11H2,1H3
InChIKeySLAWKZJWCWSYNQ-UHFFFAOYSA-N
XLogP2.12
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-4-carboxylate (CID 19491738) is ethyl 1-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C2CC(c3ccc(F)cc3)=NO2)CC1.
What is the InChIKey of ethyl 1-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-4-carboxylate?
The InChIKey is SLAWKZJWCWSYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O4/c1-2-24-18(23)13-7-9-21(10-8-13)17(22)16-11-15(20-25-16)12-3-5-14(19)6-4-12/h3-6,13,16H,2,7-11H2,1H3.
What are the key properties of ethyl 1-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-4-carboxylate?
ethyl 1-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-4-carboxylate has a molecular weight of 348.37 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 19491738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).