cyclopropylmethyl 1-carbamoyl-4-[3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]pyrrole-2-carboxylate

C22H21N3O6 — CID 57466746

IUPACcyclopropylmethyl 1-carbamoyl-4-[3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]pyrrole-2-carboxylate
SMILESCOc1ccc(-c2noc(C)c2C(=O)c2cc(C(=O)OCC3CC3)n(C(N)=O)c2)cc1
InChIInChI=1S/C22H21N3O6/c1-12-18(19(24-31-12)14-5-7-16(29-2)8-6-14)20(26)15-9-17(25(10-15)22(23)28)21(27)30-11-13-3-4-13/h5-10,13H,3-4,11H2,1-2H3,(H2,23,28)
InChIKeyWCXKPPPGFBHEQG-UHFFFAOYSA-N
MW423.43 g/mol
LogP3.18
Rot. Bonds7

About cyclopropylmethyl 1-carbamoyl-4-[3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]pyrrole-2-carboxylate

cyclopropylmethyl 1-carbamoyl-4-[3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]pyrrole-2-carboxylate (PubChem CID 57466746) has the molecular formula C22H21N3O6 and a molecular weight of 423.43 g/mol. Its IUPAC name is cyclopropylmethyl 1-carbamoyl-4-[3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namecyclopropylmethyl 1-carbamoyl-4-[3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]pyrrole-2-carboxylate
PubChem CID57466746
Molecular FormulaC22H21N3O6
Molecular Weight423.43 g/mol
Exact Mass423.14
IUPAC Namecyclopropylmethyl 1-carbamoyl-4-[3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]pyrrole-2-carboxylate
SMILESCOc1ccc(-c2noc(C)c2C(=O)c2cc(C(=O)OCC3CC3)n(C(N)=O)c2)cc1
InChIInChI=1S/C22H21N3O6/c1-12-18(19(24-31-12)14-5-7-16(29-2)8-6-14)20(26)15-9-17(25(10-15)22(23)28)21(27)30-11-13-3-4-13/h5-10,13H,3-4,11H2,1-2H3,(H2,23,28)
InChIKeyWCXKPPPGFBHEQG-UHFFFAOYSA-N
XLogP3.18
TPSA126.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 1-carbamoyl-4-[3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]pyrrole-2-carboxylate?
The IUPAC name of cyclopropylmethyl 1-carbamoyl-4-[3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]pyrrole-2-carboxylate (CID 57466746) is cyclopropylmethyl 1-carbamoyl-4-[3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]pyrrole-2-carboxylate.
What is the SMILES notation for cyclopropylmethyl 1-carbamoyl-4-[3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]pyrrole-2-carboxylate?
The canonical SMILES for cyclopropylmethyl 1-carbamoyl-4-[3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]pyrrole-2-carboxylate is COc1ccc(-c2noc(C)c2C(=O)c2cc(C(=O)OCC3CC3)n(C(N)=O)c2)cc1.
What is the InChIKey of cyclopropylmethyl 1-carbamoyl-4-[3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]pyrrole-2-carboxylate?
The InChIKey is WCXKPPPGFBHEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6/c1-12-18(19(24-31-12)14-5-7-16(29-2)8-6-14)20(26)15-9-17(25(10-15)22(23)28)21(27)30-11-13-3-4-13/h5-10,13H,3-4,11H2,1-2H3,(H2,23,28).
What are the key properties of cyclopropylmethyl 1-carbamoyl-4-[3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]pyrrole-2-carboxylate?
cyclopropylmethyl 1-carbamoyl-4-[3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]pyrrole-2-carboxylate has a molecular weight of 423.43 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 1-carbamoyl-4-[3-(4-methoxyphenyl)-5-methyl-1,2-oxazole-4-carbonyl]pyrrole-2-carboxylate is sourced from PubChem (CID 57466746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).