ethyl 5-[(2R)-2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate

C21H24N2O6S — CID 92877908

IUPACethyl 5-[(2R)-2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)N3CCC[C@@H]3c3cc(CC)no3)cc2c1C
InChIInChI=1S/C21H24N2O6S/c1-4-14-11-19(29-22-14)17-7-6-10-23(17)30(25,26)15-8-9-18-16(12-15)13(3)20(28-18)21(24)27-5-2/h8-9,11-12,17H,4-7,10H2,1-3H3/t17-/m1/s1
InChIKeyZGPXMXCDQWWROO-QGZVFWFLSA-N
MW432.50 g/mol
LogP3.99
Rot. Bonds6

About ethyl 5-[(2R)-2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate

ethyl 5-[(2R)-2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 92877908) has the molecular formula C21H24N2O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is ethyl 5-[(2R)-2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2R)-2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate
PubChem CID92877908
Molecular FormulaC21H24N2O6S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC Nameethyl 5-[(2R)-2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)N3CCC[C@@H]3c3cc(CC)no3)cc2c1C
InChIInChI=1S/C21H24N2O6S/c1-4-14-11-19(29-22-14)17-7-6-10-23(17)30(25,26)15-8-9-18-16(12-15)13(3)20(28-18)21(24)27-5-2/h8-9,11-12,17H,4-7,10H2,1-3H3/t17-/m1/s1
InChIKeyZGPXMXCDQWWROO-QGZVFWFLSA-N
XLogP3.99
TPSA102.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 5-[(2R)-2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

ethyl 3-methyl-5-(2-thiophen-2-ylpyrrolidin-1-yl)sulfonyl-1-benzofuran-2-carboxylate
CID 20895707
ethyl 5-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate
CID 51856474
ethyl 3-methyl-5-[2-(methylaminomethyl)pyrrolidin-1-yl]sulfonyl-1-benzofuran-2-carboxylate
CID 120875485
ethyl 5-[(2R)-2-(3-fluorophenyl)azepan-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate
CID 92502954
5-[(2S)-1-(benzenesulfonyl)pyrrolidin-2-yl]-3-ethyl-1,2-oxazole
CID 92894119
5-[(2S)-1-(4-tert-butylphenyl)sulfonylpyrrolidin-2-yl]-3-ethyl-1,2-oxazole
CID 92894205
ethyl 3-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonyl-1-benzofuran-2-carboxylate
CID 120875011
ethyl 5-(3-aminopyrrolidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carboxylate
CID 120874822
3-ethyl-5-[(2S)-1-(4-propan-2-ylphenyl)sulfonylpyrrolidin-2-yl]-1,2-oxazole
CID 92894173
5-[1-(3-chloro-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-3-ethyl-1,2-oxazole
CID 46366395
ethyl 3-methyl-5-[(2-piperidin-1-yl-4,5-dihydroimidazol-1-yl)sulfonyl]-1-benzofuran-2-carboxylate
CID 53072014
3-ethyl-5-[(2R)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]-1,2-oxazole
CID 92894114

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2R)-2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-[(2R)-2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate (CID 92877908) is ethyl 5-[(2R)-2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[(2R)-2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-[(2R)-2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(S(=O)(=O)N3CCC[C@@H]3c3cc(CC)no3)cc2c1C.
What is the InChIKey of ethyl 5-[(2R)-2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is ZGPXMXCDQWWROO-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H24N2O6S/c1-4-14-11-19(29-22-14)17-7-6-10-23(17)30(25,26)15-8-9-18-16(12-15)13(3)20(28-18)21(24)27-5-2/h8-9,11-12,17H,4-7,10H2,1-3H3/t17-/m1/s1.
What are the key properties of ethyl 5-[(2R)-2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate?
ethyl 5-[(2R)-2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 432.50 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2R)-2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]sulfonyl-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 92877908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).