ethyl 3-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylpiperidine-3-carboxylate

C21H27FN2O3 — CID 46954712

IUPACethyl 3-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylpiperidine-3-carboxylate
SMILESC=CCN1CCCC(CC2CC(c3ccccc3F)=NO2)(C(=O)OCC)C1
InChIInChI=1S/C21H27FN2O3/c1-3-11-24-12-7-10-21(15-24,20(25)26-4-2)14-16-13-19(23-27-16)17-8-5-6-9-18(17)22/h3,5-6,8-9,16H,1,4,7,10-15H2,2H3
InChIKeyIKDMKALNULPKOB-UHFFFAOYSA-N
MW374.46 g/mol
LogP3.54
Rot. Bonds7

About ethyl 3-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylpiperidine-3-carboxylate

ethyl 3-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylpiperidine-3-carboxylate (PubChem CID 46954712) has the molecular formula C21H27FN2O3 and a molecular weight of 374.46 g/mol. Its IUPAC name is ethyl 3-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylpiperidine-3-carboxylate
PubChem CID46954712
Molecular FormulaC21H27FN2O3
Molecular Weight374.46 g/mol
Exact Mass374.20
IUPAC Nameethyl 3-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylpiperidine-3-carboxylate
SMILESC=CCN1CCCC(CC2CC(c3ccccc3F)=NO2)(C(=O)OCC)C1
InChIInChI=1S/C21H27FN2O3/c1-3-11-24-12-7-10-21(15-24,20(25)26-4-2)14-16-13-19(23-27-16)17-8-5-6-9-18(17)22/h3,5-6,8-9,16H,1,4,7,10-15H2,2H3
InChIKeyIKDMKALNULPKOB-UHFFFAOYSA-N
XLogP3.54
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylpiperidine-3-carboxylate?
The IUPAC name of ethyl 3-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylpiperidine-3-carboxylate (CID 46954712) is ethyl 3-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 3-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylpiperidine-3-carboxylate is C=CCN1CCCC(CC2CC(c3ccccc3F)=NO2)(C(=O)OCC)C1.
What is the InChIKey of ethyl 3-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylpiperidine-3-carboxylate?
The InChIKey is IKDMKALNULPKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O3/c1-3-11-24-12-7-10-21(15-24,20(25)26-4-2)14-16-13-19(23-27-16)17-8-5-6-9-18(17)22/h3,5-6,8-9,16H,1,4,7,10-15H2,2H3.
What are the key properties of ethyl 3-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylpiperidine-3-carboxylate?
ethyl 3-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylpiperidine-3-carboxylate has a molecular weight of 374.46 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylpiperidine-3-carboxylate is sourced from PubChem (CID 46954712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).