1-benzofuran;ethyl 1-[5-(4-methylphenyl)-1,2-oxazole-4-carbonyl]pyrrolidine-3-carboxylate

C26H26N2O5 — CID 143615474

IUPAC1-benzofuran;ethyl 1-[5-(4-methylphenyl)-1,2-oxazole-4-carbonyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cnoc2-c2ccc(C)cc2)C1.c1ccc2occc2c1
InChIInChI=1S/C18H20N2O4.C8H6O/c1-3-23-18(22)14-8-9-20(11-14)17(21)15-10-19-24-16(15)13-6-4-12(2)5-7-13;1-2-4-8-7(3-1)5-6-9-8/h4-7,10,14H,3,8-9,11H2,1-2H3;1-6H
InChIKeyYUADFGCATHCEKZ-UHFFFAOYSA-N
MW446.50 g/mol
LogP5.11
Rot. Bonds4

About 1-benzofuran;ethyl 1-[5-(4-methylphenyl)-1,2-oxazole-4-carbonyl]pyrrolidine-3-carboxylate

1-benzofuran;ethyl 1-[5-(4-methylphenyl)-1,2-oxazole-4-carbonyl]pyrrolidine-3-carboxylate (PubChem CID 143615474) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is 1-benzofuran;ethyl 1-[5-(4-methylphenyl)-1,2-oxazole-4-carbonyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name1-benzofuran;ethyl 1-[5-(4-methylphenyl)-1,2-oxazole-4-carbonyl]pyrrolidine-3-carboxylate
PubChem CID143615474
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name1-benzofuran;ethyl 1-[5-(4-methylphenyl)-1,2-oxazole-4-carbonyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cnoc2-c2ccc(C)cc2)C1.c1ccc2occc2c1
InChIInChI=1S/C18H20N2O4.C8H6O/c1-3-23-18(22)14-8-9-20(11-14)17(21)15-10-19-24-16(15)13-6-4-12(2)5-7-13;1-2-4-8-7(3-1)5-6-9-8/h4-7,10,14H,3,8-9,11H2,1-2H3;1-6H
InChIKeyYUADFGCATHCEKZ-UHFFFAOYSA-N
XLogP5.11
TPSA85.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.50
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(2-methoxybenzoyl)pyrrolidine-3-carboxylate
CID 59322202
ethyl (3R)-1-(2-chlorofuran-3-carbonyl)piperidine-3-carboxylate
CID 106688676
ethyl 1-(2-methylfuran-3-carbonyl)piperidine-3-carboxylate
CID 43406992
ethyl 1-[4-(4-methylphenoxy)-2-phenylpyrimidine-5-carbonyl]piperidine-3-carboxylate
CID 42670111
ethyl (3R)-1-(2-phenylquinoline-4-carbonyl)piperidine-3-carboxylate
CID 40547748
ethyl (3R)-1-(2-phenylbenzoyl)piperidine-3-carboxylate
CID 39950024
ethyl 1-[2-(furan-2-yl)benzoyl]piperidine-4-carboxylate
CID 168527063
ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate
CID 81345354
ethyl (3S)-1-[7-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-3-carboxylate
CID 93003362
ethyl (3R)-1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperidine-3-carboxylate
CID 92887818
[(4S,9aR)-4-propyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-(5-phenyl-1,2-oxazol-4-yl)methanone
CID 134702252
ethyl 1-(4-phenyl-1,3-oxazole-5-carbonyl)piperidine-3-carboxylate
CID 110689377

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;ethyl 1-[5-(4-methylphenyl)-1,2-oxazole-4-carbonyl]pyrrolidine-3-carboxylate?
The IUPAC name of 1-benzofuran;ethyl 1-[5-(4-methylphenyl)-1,2-oxazole-4-carbonyl]pyrrolidine-3-carboxylate (CID 143615474) is 1-benzofuran;ethyl 1-[5-(4-methylphenyl)-1,2-oxazole-4-carbonyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for 1-benzofuran;ethyl 1-[5-(4-methylphenyl)-1,2-oxazole-4-carbonyl]pyrrolidine-3-carboxylate?
The canonical SMILES for 1-benzofuran;ethyl 1-[5-(4-methylphenyl)-1,2-oxazole-4-carbonyl]pyrrolidine-3-carboxylate is CCOC(=O)C1CCN(C(=O)c2cnoc2-c2ccc(C)cc2)C1.c1ccc2occc2c1.
What is the InChIKey of 1-benzofuran;ethyl 1-[5-(4-methylphenyl)-1,2-oxazole-4-carbonyl]pyrrolidine-3-carboxylate?
The InChIKey is YUADFGCATHCEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4.C8H6O/c1-3-23-18(22)14-8-9-20(11-14)17(21)15-10-19-24-16(15)13-6-4-12(2)5-7-13;1-2-4-8-7(3-1)5-6-9-8/h4-7,10,14H,3,8-9,11H2,1-2H3;1-6H.
What are the key properties of 1-benzofuran;ethyl 1-[5-(4-methylphenyl)-1,2-oxazole-4-carbonyl]pyrrolidine-3-carboxylate?
1-benzofuran;ethyl 1-[5-(4-methylphenyl)-1,2-oxazole-4-carbonyl]pyrrolidine-3-carboxylate has a molecular weight of 446.50 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran;ethyl 1-[5-(4-methylphenyl)-1,2-oxazole-4-carbonyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 143615474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).