ethyl 4-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propylpiperidine-4-carboxylate

C22H32N2O3 — CID 92586947

IUPACethyl 4-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propylpiperidine-4-carboxylate
SMILESCCCN1CCC(C[C@H]2CC(c3ccc(C)cc3)=NO2)(C(=O)OCC)CC1
InChIInChI=1S/C22H32N2O3/c1-4-12-24-13-10-22(11-14-24,21(25)26-5-2)16-19-15-20(23-27-19)18-8-6-17(3)7-9-18/h6-9,19H,4-5,10-16H2,1-3H3/t19-/m1/s1
InChIKeyVRFYANCZHCBUIO-LJQANCHMSA-N
MW372.51 g/mol
LogP3.93
Rot. Bonds7

About ethyl 4-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propylpiperidine-4-carboxylate

ethyl 4-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propylpiperidine-4-carboxylate (PubChem CID 92586947) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is ethyl 4-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propylpiperidine-4-carboxylate
PubChem CID92586947
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Nameethyl 4-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propylpiperidine-4-carboxylate
SMILESCCCN1CCC(C[C@H]2CC(c3ccc(C)cc3)=NO2)(C(=O)OCC)CC1
InChIInChI=1S/C22H32N2O3/c1-4-12-24-13-10-22(11-14-24,21(25)26-5-2)16-19-15-20(23-27-19)18-8-6-17(3)7-9-18/h6-9,19H,4-5,10-16H2,1-3H3/t19-/m1/s1
InChIKeyVRFYANCZHCBUIO-LJQANCHMSA-N
XLogP3.93
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propylpiperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(2-oxopropyl)piperidine-4-carboxylate
CID 92592909
1-butyl-4-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylic acid
CID 95849522
ethyl 1-benzoyl-4-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylate
CID 92592902
ethyl 1-(cyclopropylmethyl)-4-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylate
CID 92592916
ethyl 1-benzoyl-3-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate
CID 110215377
ethyl 3-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(oxolane-2-carbonyl)piperidine-3-carboxylate
CID 110215383
ethyl (3R)-3-[[(5R)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylpiperidine-3-carboxylate
CID 92592866
(3R)-3-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propanoylpiperidine-3-carboxylic acid
CID 92585067
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-(cyclopropylmethyl)-3-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate
CID 46954703
1-O-tert-butyl 4-O-methyl 4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-1,4-dicarboxylate
CID 23641173
[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 95348459

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propylpiperidine-4-carboxylate?
The IUPAC name of ethyl 4-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propylpiperidine-4-carboxylate (CID 92586947) is ethyl 4-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 4-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propylpiperidine-4-carboxylate is CCCN1CCC(C[C@H]2CC(c3ccc(C)cc3)=NO2)(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propylpiperidine-4-carboxylate?
The InChIKey is VRFYANCZHCBUIO-LJQANCHMSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-4-12-24-13-10-22(11-14-24,21(25)26-5-2)16-19-15-20(23-27-19)18-8-6-17(3)7-9-18/h6-9,19H,4-5,10-16H2,1-3H3/t19-/m1/s1.
What are the key properties of ethyl 4-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propylpiperidine-4-carboxylate?
ethyl 4-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propylpiperidine-4-carboxylate has a molecular weight of 372.51 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propylpiperidine-4-carboxylate is sourced from PubChem (CID 92586947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).