1-O-tert-butyl 3-O-ethyl 2,5-dimethyl-4-phenylpyrrole-1,3-dicarboxylate

C20H25NO4 — CID 135007945

IUPAC1-O-tert-butyl 3-O-ethyl 2,5-dimethyl-4-phenylpyrrole-1,3-dicarboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)c(C)n(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C20H25NO4/c1-7-24-18(22)17-14(3)21(19(23)25-20(4,5)6)13(2)16(17)15-11-9-8-10-12-15/h8-12H,7H2,1-6H3
InChIKeyVEMDUFVWIUYAKK-UHFFFAOYSA-N
MW343.42 g/mol
LogP4.73
Rot. Bonds3

About 1-O-tert-butyl 3-O-ethyl 2,5-dimethyl-4-phenylpyrrole-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl 2,5-dimethyl-4-phenylpyrrole-1,3-dicarboxylate (PubChem CID 135007945) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl 2,5-dimethyl-4-phenylpyrrole-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl 2,5-dimethyl-4-phenylpyrrole-1,3-dicarboxylate
PubChem CID135007945
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name1-O-tert-butyl 3-O-ethyl 2,5-dimethyl-4-phenylpyrrole-1,3-dicarboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)c(C)n(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C20H25NO4/c1-7-24-18(22)17-14(3)21(19(23)25-20(4,5)6)13(2)16(17)15-11-9-8-10-12-15/h8-12H,7H2,1-6H3
InChIKeyVEMDUFVWIUYAKK-UHFFFAOYSA-N
XLogP4.73
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl 2,5-dimethyl-4-phenylpyrrole-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl 2,5-dimethyl-4-phenylpyrrole-1,3-dicarboxylate (CID 135007945) is 1-O-tert-butyl 3-O-ethyl 2,5-dimethyl-4-phenylpyrrole-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl 2,5-dimethyl-4-phenylpyrrole-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl 2,5-dimethyl-4-phenylpyrrole-1,3-dicarboxylate is CCOC(=O)c1c(-c2ccccc2)c(C)n(C(=O)OC(C)(C)C)c1C.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl 2,5-dimethyl-4-phenylpyrrole-1,3-dicarboxylate?
The InChIKey is VEMDUFVWIUYAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-7-24-18(22)17-14(3)21(19(23)25-20(4,5)6)13(2)16(17)15-11-9-8-10-12-15/h8-12H,7H2,1-6H3.
What are the key properties of 1-O-tert-butyl 3-O-ethyl 2,5-dimethyl-4-phenylpyrrole-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl 2,5-dimethyl-4-phenylpyrrole-1,3-dicarboxylate has a molecular weight of 343.42 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl 2,5-dimethyl-4-phenylpyrrole-1,3-dicarboxylate is sourced from PubChem (CID 135007945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).