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

C21H27FN2O3 — CID 92592866

IUPACethyl (3R)-3-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylpiperidine-3-carboxylate
SMILESC=CCN1CCC[C@](C[C@@H]2CC(c3cccc(F)c3)=NO2)(C(=O)OCC)C1
InChIInChI=1S/C21H27FN2O3/c1-3-10-24-11-6-9-21(15-24,20(25)26-4-2)14-18-13-19(23-27-18)16-7-5-8-17(22)12-16/h3,5,7-8,12,18H,1,4,6,9-11,13-15H2,2H3/t18-,21+/m0/s1
InChIKeyVJZHJOLFHNJUOK-GHTZIAJQSA-N
MW374.46 g/mol
LogP3.54
Rot. Bonds7

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

ethyl (3R)-3-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylpiperidine-3-carboxylate (PubChem CID 92592866) has the molecular formula C21H27FN2O3 and a molecular weight of 374.46 g/mol. Its IUPAC name is ethyl (3R)-3-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-3-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylpiperidine-3-carboxylate
PubChem CID92592866
Molecular FormulaC21H27FN2O3
Molecular Weight374.46 g/mol
Exact Mass374.20
IUPAC Nameethyl (3R)-3-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylpiperidine-3-carboxylate
SMILESC=CCN1CCC[C@](C[C@@H]2CC(c3cccc(F)c3)=NO2)(C(=O)OCC)C1
InChIInChI=1S/C21H27FN2O3/c1-3-10-24-11-6-9-21(15-24,20(25)26-4-2)14-18-13-19(23-27-18)16-7-5-8-17(22)12-16/h3,5,7-8,12,18H,1,4,6,9-11,13-15H2,2H3/t18-,21+/m0/s1
InChIKeyVJZHJOLFHNJUOK-GHTZIAJQSA-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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Related Compounds

ethyl 3-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylpiperidine-3-carboxylate
CID 46954712
ethyl 1-benzoyl-3-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate
CID 110215377
ethyl 1-(cyclopropylmethyl)-3-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate
CID 46954703
ethyl 3-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(oxolane-2-carbonyl)piperidine-3-carboxylate
CID 110215383
ethyl 3-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(oxolane-3-carbonyl)piperidine-3-carboxylate
CID 110215380
ethyl 1-benzoyl-4-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylate
CID 92592902
ethyl 4-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propylpiperidine-4-carboxylate
CID 92586947
ethyl 4-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(2-oxopropyl)piperidine-4-carboxylate
CID 92592909
4-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 92599632
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid
CID 92589862
ethyl (3S)-3-[[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate
CID 95853666
ethyl 1-(cyclopropylmethyl)-4-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylate
CID 92592916

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylpiperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-3-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylpiperidine-3-carboxylate (CID 92592866) is ethyl (3R)-3-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-3-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylpiperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-3-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylpiperidine-3-carboxylate is C=CCN1CCC[C@](C[C@@H]2CC(c3cccc(F)c3)=NO2)(C(=O)OCC)C1.
What is the InChIKey of ethyl (3R)-3-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylpiperidine-3-carboxylate?
The InChIKey is VJZHJOLFHNJUOK-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H27FN2O3/c1-3-10-24-11-6-9-21(15-24,20(25)26-4-2)14-18-13-19(23-27-18)16-7-5-8-17(22)12-16/h3,5,7-8,12,18H,1,4,6,9-11,13-15H2,2H3/t18-,21+/m0/s1.
What are the key properties of ethyl (3R)-3-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylpiperidine-3-carboxylate?
ethyl (3R)-3-[[(5R)-3-(3-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 (3R)-3-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylpiperidine-3-carboxylate is sourced from PubChem (CID 92592866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).