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

C21H26N2O5 — CID 45192926

IUPACethyl 1-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazole-3-carbonyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1C(=O)c1cc(COc2ccc(C)c(C)c2)on1
InChIInChI=1S/C21H26N2O5/c1-4-26-21(25)19-7-5-6-10-23(19)20(24)18-12-17(28-22-18)13-27-16-9-8-14(2)15(3)11-16/h8-9,11-12,19H,4-7,10,13H2,1-3H3
InChIKeyUHTUNUJSEXSZNE-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.43
Rot. Bonds6

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

ethyl 1-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazole-3-carbonyl]piperidine-2-carboxylate (PubChem CID 45192926) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is ethyl 1-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazole-3-carbonyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazole-3-carbonyl]piperidine-2-carboxylate
PubChem CID45192926
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Nameethyl 1-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazole-3-carbonyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1C(=O)c1cc(COc2ccc(C)c(C)c2)on1
InChIInChI=1S/C21H26N2O5/c1-4-26-21(25)19-7-5-6-10-23(19)20(24)18-12-17(28-22-18)13-27-16-9-8-14(2)15(3)11-16/h8-9,11-12,19H,4-7,10,13H2,1-3H3
InChIKeyUHTUNUJSEXSZNE-UHFFFAOYSA-N
XLogP3.43
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

azocan-1-yl-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]methanone
CID 24793926
ethyl 2-[1-[5-[(3-methoxyphenoxy)methyl]-1,2-oxazole-3-carbonyl]piperidin-2-yl]acetate
CID 45185476
ethyl 1-(5-amino-2-methylbenzoyl)piperidine-2-carboxylate
CID 61290033
[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone
CID 42415742
N-cyclohexyl-5-[(3,4-dimethylphenoxy)methyl]-N-prop-2-ynyl-1,2-oxazole-3-carboxamide
CID 24817610
ethyl 1-(3-methylfuran-2-carbonyl)piperidine-2-carboxylate
CID 78915855
(3S)-3-benzyl-4-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazole-3-carbonyl]piperazin-2-one
CID 42556990
[2-(1-aminoethyl)piperidin-1-yl]-[5-(methoxymethyl)-1,2-oxazol-3-yl]methanone
CID 66156586
ethyl 1-(5-methylpyrazine-2-carbonyl)pyrrolidine-2-carboxylate
CID 55005584
ethyl 2-[(2S)-1-[5-[(2,6-difluorophenoxy)methyl]-1,2-oxazole-3-carbonyl]piperidin-2-yl]acetate
CID 42195750
ethyl 2-[(2R)-1-[5-[(2,6-difluorophenoxy)methyl]-1,2-oxazole-3-carbonyl]piperidin-2-yl]acetate
CID 42195751
ethyl 1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-2-carboxylate
CID 79487941

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazole-3-carbonyl]piperidine-2-carboxylate?
The IUPAC name of ethyl 1-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazole-3-carbonyl]piperidine-2-carboxylate (CID 45192926) is ethyl 1-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazole-3-carbonyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazole-3-carbonyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazole-3-carbonyl]piperidine-2-carboxylate is CCOC(=O)C1CCCCN1C(=O)c1cc(COc2ccc(C)c(C)c2)on1.
What is the InChIKey of ethyl 1-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazole-3-carbonyl]piperidine-2-carboxylate?
The InChIKey is UHTUNUJSEXSZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-4-26-21(25)19-7-5-6-10-23(19)20(24)18-12-17(28-22-18)13-27-16-9-8-14(2)15(3)11-16/h8-9,11-12,19H,4-7,10,13H2,1-3H3.
What are the key properties of ethyl 1-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazole-3-carbonyl]piperidine-2-carboxylate?
ethyl 1-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazole-3-carbonyl]piperidine-2-carboxylate has a molecular weight of 386.45 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazole-3-carbonyl]piperidine-2-carboxylate is sourced from PubChem (CID 45192926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).