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

C23H29FN2O5 — CID 110215383

IUPACethyl 3-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(oxolane-2-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(CC2CC(c3ccc(F)cc3)=NO2)CCCN(C(=O)C2CCCO2)C1
InChIInChI=1S/C23H29FN2O5/c1-2-29-22(28)23(10-4-11-26(15-23)21(27)20-5-3-12-30-20)14-18-13-19(25-31-18)16-6-8-17(24)9-7-16/h6-9,18,20H,2-5,10-15H2,1H3
InChIKeyUUFQHZWJUBVERD-UHFFFAOYSA-N
MW432.49 g/mol
LogP3.06
Rot. Bonds6

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

ethyl 3-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(oxolane-2-carbonyl)piperidine-3-carboxylate (PubChem CID 110215383) 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-2-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(oxolane-2-carbonyl)piperidine-3-carboxylate
PubChem CID110215383
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-2-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(CC2CC(c3ccc(F)cc3)=NO2)CCCN(C(=O)C2CCCO2)C1
InChIInChI=1S/C23H29FN2O5/c1-2-29-22(28)23(10-4-11-26(15-23)21(27)20-5-3-12-30-20)14-18-13-19(25-31-18)16-6-8-17(24)9-7-16/h6-9,18,20H,2-5,10-15H2,1H3
InChIKeyUUFQHZWJUBVERD-UHFFFAOYSA-N
XLogP3.06
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 ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

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-3-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate
CID 110215377
ethyl 1-benzoyl-4-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-4-carboxylate
CID 92592902
ethyl (3S)-3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-[(2S)-oxolane-2-carbonyl]piperidine-3-carboxylate
CID 92592803
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 1-(cyclopropylmethyl)-3-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylate
CID 46954703
ethyl 3-[[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1-(oxolane-2-carbonyl)piperidine-3-carboxylate
CID 110242675
ethyl 3-[[3-(2-methylphenyl)-1,2-oxazol-5-yl]methyl]-1-(oxolane-2-carbonyl)piperidine-3-carboxylate
CID 110242680
ethyl (3S)-3-[[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1-[(2S)-oxolane-2-carbonyl]piperidine-3-carboxylate
CID 92592807
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

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-2-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 3-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(oxolane-2-carbonyl)piperidine-3-carboxylate (CID 110215383) is ethyl 3-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(oxolane-2-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-2-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 3-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(oxolane-2-carbonyl)piperidine-3-carboxylate is CCOC(=O)C1(CC2CC(c3ccc(F)cc3)=NO2)CCCN(C(=O)C2CCCO2)C1.
What is the InChIKey of ethyl 3-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(oxolane-2-carbonyl)piperidine-3-carboxylate?
The InChIKey is UUFQHZWJUBVERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O5/c1-2-29-22(28)23(10-4-11-26(15-23)21(27)20-5-3-12-30-20)14-18-13-19(25-31-18)16-6-8-17(24)9-7-16/h6-9,18,20H,2-5,10-15H2,1H3.
What are the key properties of ethyl 3-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(oxolane-2-carbonyl)piperidine-3-carboxylate?
ethyl 3-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-(oxolane-2-carbonyl)piperidine-3-carboxylate has a molecular weight of 432.49 g/mol, XLogP of 3.06, 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-2-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 110215383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).