methyl 5-[(2R)-2-[3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoyloxy]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C23H23FN2O6 — CID 42491221

IUPACmethyl 5-[(2R)-2-[3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoyloxy]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)CCc2ncc(-c3ccc(F)cc3)o2)c1C
InChIInChI=1S/C23H23FN2O6/c1-12-20(23(29)30-4)13(2)26-21(12)22(28)14(3)31-19(27)10-9-18-25-11-17(32-18)15-5-7-16(24)8-6-15/h5-8,11,14,26H,9-10H2,1-4H3/t14-/m1/s1
InChIKeyMBZJSGIRLVXPFD-CQSZACIVSA-N
MW442.44 g/mol
LogP3.96
Rot. Bonds8

About methyl 5-[(2R)-2-[3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoyloxy]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[(2R)-2-[3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoyloxy]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 42491221) has the molecular formula C23H23FN2O6 and a molecular weight of 442.44 g/mol. Its IUPAC name is methyl 5-[(2R)-2-[3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoyloxy]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2R)-2-[3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoyloxy]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID42491221
Molecular FormulaC23H23FN2O6
Molecular Weight442.44 g/mol
Exact Mass442.15
IUPAC Namemethyl 5-[(2R)-2-[3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoyloxy]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)CCc2ncc(-c3ccc(F)cc3)o2)c1C
InChIInChI=1S/C23H23FN2O6/c1-12-20(23(29)30-4)13(2)26-21(12)22(28)14(3)31-19(27)10-9-18-25-11-17(32-18)15-5-7-16(24)8-6-15/h5-8,11,14,26H,9-10H2,1-4H3/t14-/m1/s1
InChIKeyMBZJSGIRLVXPFD-CQSZACIVSA-N
XLogP3.96
TPSA111.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2,4-dimethyl-5-[2-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyloxy]propanoyl]-1H-pyrrole-3-carboxylate
CID 46660137
methyl 5-[(2R)-2-[2-(4-fluorophenoxy)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7791597
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 55508959
[1-(3-methylanilino)-1-oxopropan-2-yl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 46695521
[1-(4-acetamidophenyl)-1-oxopropan-2-yl] 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate
CID 18278082
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 46695065
methyl 5-[(2R)-2-[2-(2-chlorophenoxy)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7847319
methyl 5-[(2S)-2-[2-(4-chlorophenoxy)acetyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7750707
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(5-phenyl-1,3-oxazol-2-yl)propanoate
CID 55496198
methyl 2,4-dimethyl-5-[2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyloxy]propanoyl]-1H-pyrrole-3-carboxylate
CID 55442710
methyl 2,4-dimethyl-5-[(2R)-2-[2-(2-propoxyphenoxy)acetyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 7791174
[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55485086

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2R)-2-[3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoyloxy]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[(2R)-2-[3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoyloxy]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 42491221) is methyl 5-[(2R)-2-[3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoyloxy]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[(2R)-2-[3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoyloxy]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[(2R)-2-[3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoyloxy]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)CCc2ncc(-c3ccc(F)cc3)o2)c1C.
What is the InChIKey of methyl 5-[(2R)-2-[3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoyloxy]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is MBZJSGIRLVXPFD-CQSZACIVSA-N. The full InChI is InChI=1S/C23H23FN2O6/c1-12-20(23(29)30-4)13(2)26-21(12)22(28)14(3)31-19(27)10-9-18-25-11-17(32-18)15-5-7-16(24)8-6-15/h5-8,11,14,26H,9-10H2,1-4H3/t14-/m1/s1.
What are the key properties of methyl 5-[(2R)-2-[3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoyloxy]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[(2R)-2-[3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoyloxy]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 442.44 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2R)-2-[3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoyloxy]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 42491221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).