4-O-benzyl 2-O-ethyl 3-ethyl-2-methylpyrrole-2,4-dicarboxylate

C18H21NO4 — CID 118810281

IUPAC4-O-benzyl 2-O-ethyl 3-ethyl-2-methylpyrrole-2,4-dicarboxylate
SMILESCCOC(=O)C1(C)N=CC(C(=O)OCc2ccccc2)=C1CC
InChIInChI=1S/C18H21NO4/c1-4-15-14(11-19-18(15,3)17(21)22-5-2)16(20)23-12-13-9-7-6-8-10-13/h6-11H,4-5,12H2,1-3H3
InChIKeyMKBWVDGNFHPDAP-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.84
Rot. Bonds6

About 4-O-benzyl 2-O-ethyl 3-ethyl-2-methylpyrrole-2,4-dicarboxylate

4-O-benzyl 2-O-ethyl 3-ethyl-2-methylpyrrole-2,4-dicarboxylate (PubChem CID 118810281) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 4-O-benzyl 2-O-ethyl 3-ethyl-2-methylpyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-benzyl 2-O-ethyl 3-ethyl-2-methylpyrrole-2,4-dicarboxylate
PubChem CID118810281
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name4-O-benzyl 2-O-ethyl 3-ethyl-2-methylpyrrole-2,4-dicarboxylate
SMILESCCOC(=O)C1(C)N=CC(C(=O)OCc2ccccc2)=C1CC
InChIInChI=1S/C18H21NO4/c1-4-15-14(11-19-18(15,3)17(21)22-5-2)16(20)23-12-13-9-7-6-8-10-13/h6-11H,4-5,12H2,1-3H3
InChIKeyMKBWVDGNFHPDAP-UHFFFAOYSA-N
XLogP2.84
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 2-O-ethyl 3-ethyl-2-methylpyrrole-2,4-dicarboxylate?
The IUPAC name of 4-O-benzyl 2-O-ethyl 3-ethyl-2-methylpyrrole-2,4-dicarboxylate (CID 118810281) is 4-O-benzyl 2-O-ethyl 3-ethyl-2-methylpyrrole-2,4-dicarboxylate.
What is the SMILES notation for 4-O-benzyl 2-O-ethyl 3-ethyl-2-methylpyrrole-2,4-dicarboxylate?
The canonical SMILES for 4-O-benzyl 2-O-ethyl 3-ethyl-2-methylpyrrole-2,4-dicarboxylate is CCOC(=O)C1(C)N=CC(C(=O)OCc2ccccc2)=C1CC.
What is the InChIKey of 4-O-benzyl 2-O-ethyl 3-ethyl-2-methylpyrrole-2,4-dicarboxylate?
The InChIKey is MKBWVDGNFHPDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-4-15-14(11-19-18(15,3)17(21)22-5-2)16(20)23-12-13-9-7-6-8-10-13/h6-11H,4-5,12H2,1-3H3.
What are the key properties of 4-O-benzyl 2-O-ethyl 3-ethyl-2-methylpyrrole-2,4-dicarboxylate?
4-O-benzyl 2-O-ethyl 3-ethyl-2-methylpyrrole-2,4-dicarboxylate has a molecular weight of 315.37 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 2-O-ethyl 3-ethyl-2-methylpyrrole-2,4-dicarboxylate is sourced from PubChem (CID 118810281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).