4-O-benzyl 6-O-methyl 1H-pyrrolo[3,2-b]pyrrole-4,6-dicarboxylate;hydron

C16H15N2O4+ — CID 174723604

IUPAC4-O-benzyl 6-O-methyl 1H-pyrrolo[3,2-b]pyrrole-4,6-dicarboxylate;hydron
SMILESCOC(=O)c1cn(C(=O)OCc2ccccc2)c2cc[nH]c12.[H+]
InChIInChI=1S/C16H14N2O4/c1-21-15(19)12-9-18(13-7-8-17-14(12)13)16(20)22-10-11-5-3-2-4-6-11/h2-9,17H,10H2,1H3/p+1
InChIKeyLVORCCPWYXKPKX-UHFFFAOYSA-O
MW299.31 g/mol
LogP3.05
Rot. Bonds3

About 4-O-benzyl 6-O-methyl 1H-pyrrolo[3,2-b]pyrrole-4,6-dicarboxylate;hydron

4-O-benzyl 6-O-methyl 1H-pyrrolo[3,2-b]pyrrole-4,6-dicarboxylate;hydron (PubChem CID 174723604) has the molecular formula C16H15N2O4+ and a molecular weight of 299.31 g/mol. Its IUPAC name is 4-O-benzyl 6-O-methyl 1H-pyrrolo[3,2-b]pyrrole-4,6-dicarboxylate;hydron.

Molecular Properties

Compound Name4-O-benzyl 6-O-methyl 1H-pyrrolo[3,2-b]pyrrole-4,6-dicarboxylate;hydron
PubChem CID174723604
Molecular FormulaC16H15N2O4+
Molecular Weight299.31 g/mol
Exact Mass299.10
IUPAC Name4-O-benzyl 6-O-methyl 1H-pyrrolo[3,2-b]pyrrole-4,6-dicarboxylate;hydron
SMILESCOC(=O)c1cn(C(=O)OCc2ccccc2)c2cc[nH]c12.[H+]
InChIInChI=1S/C16H14N2O4/c1-21-15(19)12-9-18(13-7-8-17-14(12)13)16(20)22-10-11-5-3-2-4-6-11/h2-9,17H,10H2,1H3/p+1
InChIKeyLVORCCPWYXKPKX-UHFFFAOYSA-O
XLogP3.05
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-benzyl 3-O-methyl 5-benzyl-4-hydroxypyrrole-1,3-dicarboxylate
CID 102228281
1-phenylmethoxycarbonylindole-3-carboxylate
CID 86198178
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl 2-fluoro-1H-pyrrole-3-carboxylate
CID 132545837
methyl 6-phenylmethoxy-1H-indole-4-carboxylate
CID 138110778
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
1-O-benzyl 4-O-methyl 5-hydroxy-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate
CID 59142733
benzyl (2R,3R)-3-methoxy-2-methylazetidine-1-carboxylate
CID 168975628
methyl 2-hydroxy-3-(2-phenylmethoxycarbonylphenyl)benzoate
CID 169094954
benzyl 2-methyl-4-(4-methylphenyl)pyrrole-1-carboxylate
CID 102041280
benzyl N-(methoxycarbonylamino)carbamate
CID 71669783
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276

Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 6-O-methyl 1H-pyrrolo[3,2-b]pyrrole-4,6-dicarboxylate;hydron?
The IUPAC name of 4-O-benzyl 6-O-methyl 1H-pyrrolo[3,2-b]pyrrole-4,6-dicarboxylate;hydron (CID 174723604) is 4-O-benzyl 6-O-methyl 1H-pyrrolo[3,2-b]pyrrole-4,6-dicarboxylate;hydron.
What is the SMILES notation for 4-O-benzyl 6-O-methyl 1H-pyrrolo[3,2-b]pyrrole-4,6-dicarboxylate;hydron?
The canonical SMILES for 4-O-benzyl 6-O-methyl 1H-pyrrolo[3,2-b]pyrrole-4,6-dicarboxylate;hydron is COC(=O)c1cn(C(=O)OCc2ccccc2)c2cc[nH]c12.[H+].
What is the InChIKey of 4-O-benzyl 6-O-methyl 1H-pyrrolo[3,2-b]pyrrole-4,6-dicarboxylate;hydron?
The InChIKey is LVORCCPWYXKPKX-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H14N2O4/c1-21-15(19)12-9-18(13-7-8-17-14(12)13)16(20)22-10-11-5-3-2-4-6-11/h2-9,17H,10H2,1H3/p+1.
What are the key properties of 4-O-benzyl 6-O-methyl 1H-pyrrolo[3,2-b]pyrrole-4,6-dicarboxylate;hydron?
4-O-benzyl 6-O-methyl 1H-pyrrolo[3,2-b]pyrrole-4,6-dicarboxylate;hydron has a molecular weight of 299.31 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 6-O-methyl 1H-pyrrolo[3,2-b]pyrrole-4,6-dicarboxylate;hydron is sourced from PubChem (CID 174723604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).