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

C20H22F2N2O4 — CID 45204834

IUPACethyl 3-[(2,4-difluorophenyl)methyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(F)cc2F)CCCN(C(=O)c2ocnc2C)C1
InChIInChI=1S/C20H22F2N2O4/c1-3-27-19(26)20(10-14-5-6-15(21)9-16(14)22)7-4-8-24(11-20)18(25)17-13(2)23-12-28-17/h5-6,9,12H,3-4,7-8,10-11H2,1-2H3
InChIKeyFEWDJWRLFDSEGQ-UHFFFAOYSA-N
MW392.40 g/mol
LogP3.29
Rot. Bonds5

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

ethyl 3-[(2,4-difluorophenyl)methyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-3-carboxylate (PubChem CID 45204834) has the molecular formula C20H22F2N2O4 and a molecular weight of 392.40 g/mol. Its IUPAC name is ethyl 3-[(2,4-difluorophenyl)methyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2,4-difluorophenyl)methyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-3-carboxylate
PubChem CID45204834
Molecular FormulaC20H22F2N2O4
Molecular Weight392.40 g/mol
Exact Mass392.15
IUPAC Nameethyl 3-[(2,4-difluorophenyl)methyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(F)cc2F)CCCN(C(=O)c2ocnc2C)C1
InChIInChI=1S/C20H22F2N2O4/c1-3-27-19(26)20(10-14-5-6-15(21)9-16(14)22)7-4-8-24(11-20)18(25)17-13(2)23-12-28-17/h5-6,9,12H,3-4,7-8,10-11H2,1-2H3
InChIKeyFEWDJWRLFDSEGQ-UHFFFAOYSA-N
XLogP3.29
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2,4-difluorophenyl)methyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 3-[(2,4-difluorophenyl)methyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-3-carboxylate (CID 45204834) is ethyl 3-[(2,4-difluorophenyl)methyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-[(2,4-difluorophenyl)methyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 3-[(2,4-difluorophenyl)methyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-3-carboxylate is CCOC(=O)C1(Cc2ccc(F)cc2F)CCCN(C(=O)c2ocnc2C)C1.
What is the InChIKey of ethyl 3-[(2,4-difluorophenyl)methyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-3-carboxylate?
The InChIKey is FEWDJWRLFDSEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O4/c1-3-27-19(26)20(10-14-5-6-15(21)9-16(14)22)7-4-8-24(11-20)18(25)17-13(2)23-12-28-17/h5-6,9,12H,3-4,7-8,10-11H2,1-2H3.
What are the key properties of ethyl 3-[(2,4-difluorophenyl)methyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-3-carboxylate?
ethyl 3-[(2,4-difluorophenyl)methyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-3-carboxylate has a molecular weight of 392.40 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,4-difluorophenyl)methyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 45204834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).