ethyl 5-benzyl-4,6-dihydroxy-3H-pyrrolo[3,4-c]pyrrole-3-carboxylate

C16H16N2O4 — CID 137137692

IUPACethyl 5-benzyl-4,6-dihydroxy-3H-pyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCOC(=O)C1N=Cc2c1c(O)n(Cc1ccccc1)c2O
InChIInChI=1S/C16H16N2O4/c1-2-22-16(21)13-12-11(8-17-13)14(19)18(15(12)20)9-10-6-4-3-5-7-10/h3-8,13,19-20H,2,9H2,1H3
InChIKeyLVLZIVHXHSRDGY-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.98
Rot. Bonds4

About ethyl 5-benzyl-4,6-dihydroxy-3H-pyrrolo[3,4-c]pyrrole-3-carboxylate

ethyl 5-benzyl-4,6-dihydroxy-3H-pyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 137137692) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is ethyl 5-benzyl-4,6-dihydroxy-3H-pyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-benzyl-4,6-dihydroxy-3H-pyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID137137692
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Nameethyl 5-benzyl-4,6-dihydroxy-3H-pyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCOC(=O)C1N=Cc2c1c(O)n(Cc1ccccc1)c2O
InChIInChI=1S/C16H16N2O4/c1-2-22-16(21)13-12-11(8-17-13)14(19)18(15(12)20)9-10-6-4-3-5-7-10/h3-8,13,19-20H,2,9H2,1H3
InChIKeyLVLZIVHXHSRDGY-UHFFFAOYSA-N
XLogP1.98
TPSA84.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-benzyl-4,6-dihydroxy-3H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-benzyl-4,6-dihydroxy-3H-pyrrolo[3,4-c]pyrrole-3-carboxylate (CID 137137692) is ethyl 5-benzyl-4,6-dihydroxy-3H-pyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-benzyl-4,6-dihydroxy-3H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-benzyl-4,6-dihydroxy-3H-pyrrolo[3,4-c]pyrrole-3-carboxylate is CCOC(=O)C1N=Cc2c1c(O)n(Cc1ccccc1)c2O.
What is the InChIKey of ethyl 5-benzyl-4,6-dihydroxy-3H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is LVLZIVHXHSRDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-2-22-16(21)13-12-11(8-17-13)14(19)18(15(12)20)9-10-6-4-3-5-7-10/h3-8,13,19-20H,2,9H2,1H3.
What are the key properties of ethyl 5-benzyl-4,6-dihydroxy-3H-pyrrolo[3,4-c]pyrrole-3-carboxylate?
ethyl 5-benzyl-4,6-dihydroxy-3H-pyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 300.31 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-benzyl-4,6-dihydroxy-3H-pyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 137137692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).