(1R,3R,3aS,6aR)-1-(5-bromo-2-hydroxyphenyl)-5-(3-carboxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid

C20H15BrN2O7 — CID 100822634

IUPAC(1R,3R,3aS,6aR)-1-(5-bromo-2-hydroxyphenyl)-5-(3-carboxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESO=C(O)c1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](C(=O)O)N[C@H]3c2cc(Br)ccc2O)c1
InChIInChI=1S/C20H15BrN2O7/c21-9-4-5-12(24)11(7-9)15-13-14(16(22-15)20(29)30)18(26)23(17(13)25)10-3-1-2-8(6-10)19(27)28/h1-7,13-16,22,24H,(H,27,28)(H,29,30)/t13-,14+,15+,16-/m1/s1
InChIKeySLTORHKXXXSKNZ-FXUDXRNXSA-N
MW475.25 g/mol
LogP1.76
Rot. Bonds4

About (1R,3R,3aS,6aR)-1-(5-bromo-2-hydroxyphenyl)-5-(3-carboxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid

(1R,3R,3aS,6aR)-1-(5-bromo-2-hydroxyphenyl)-5-(3-carboxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 100822634) has the molecular formula C20H15BrN2O7 and a molecular weight of 475.25 g/mol. Its IUPAC name is (1R,3R,3aS,6aR)-1-(5-bromo-2-hydroxyphenyl)-5-(3-carboxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name(1R,3R,3aS,6aR)-1-(5-bromo-2-hydroxyphenyl)-5-(3-carboxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID100822634
Molecular FormulaC20H15BrN2O7
Molecular Weight475.25 g/mol
Exact Mass474.01
IUPAC Name(1R,3R,3aS,6aR)-1-(5-bromo-2-hydroxyphenyl)-5-(3-carboxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESO=C(O)c1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](C(=O)O)N[C@H]3c2cc(Br)ccc2O)c1
InChIInChI=1S/C20H15BrN2O7/c21-9-4-5-12(24)11(7-9)15-13-14(16(22-15)20(29)30)18(26)23(17(13)25)10-3-1-2-8(6-10)19(27)28/h1-7,13-16,22,24H,(H,27,28)(H,29,30)/t13-,14+,15+,16-/m1/s1
InChIKeySLTORHKXXXSKNZ-FXUDXRNXSA-N
XLogP1.76
TPSA144.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.25
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1R,3R,3aS,6aS)-1-(5-bromo-2-hydroxyphenyl)-5-(3-carboxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 98762773
(1R,3S,3aR,6aS)-5-(3-bromophenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 98364286
(1R,3R,3aS,6aR)-5-(3-bromophenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 51705405
(1S,3R,3aR,6aS)-5-(4-bromophenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 124774711
(1R,3S,3aR,6aS)-5-(3-carboxyphenyl)-1-(2,5-dimethoxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 124773226
(1R,3S,3aS,6aR)-5-(3,5-dimethylphenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 7622653
3-[10-(3-carboxyphenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]benzoic acid
CID 2837503
(1R,3S,3aR,6aR)-1-(2,4-dimethoxyphenyl)-4,6-dioxo-5-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 100804690
(1S,3R,3aR,6aS)-5-(4-ethoxycarbonylphenyl)-1-(2-hydroxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 98364124
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoic acid
CID 2831238
3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoic acid
CID 11888717
3-[6-(5-bromo-2-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]benzoic acid
CID 5086772

Frequently Asked Questions

What is the IUPAC name of (1R,3R,3aS,6aR)-1-(5-bromo-2-hydroxyphenyl)-5-(3-carboxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of (1R,3R,3aS,6aR)-1-(5-bromo-2-hydroxyphenyl)-5-(3-carboxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 100822634) is (1R,3R,3aS,6aR)-1-(5-bromo-2-hydroxyphenyl)-5-(3-carboxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for (1R,3R,3aS,6aR)-1-(5-bromo-2-hydroxyphenyl)-5-(3-carboxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for (1R,3R,3aS,6aR)-1-(5-bromo-2-hydroxyphenyl)-5-(3-carboxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid is O=C(O)c1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](C(=O)O)N[C@H]3c2cc(Br)ccc2O)c1.
What is the InChIKey of (1R,3R,3aS,6aR)-1-(5-bromo-2-hydroxyphenyl)-5-(3-carboxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is SLTORHKXXXSKNZ-FXUDXRNXSA-N. The full InChI is InChI=1S/C20H15BrN2O7/c21-9-4-5-12(24)11(7-9)15-13-14(16(22-15)20(29)30)18(26)23(17(13)25)10-3-1-2-8(6-10)19(27)28/h1-7,13-16,22,24H,(H,27,28)(H,29,30)/t13-,14+,15+,16-/m1/s1.
What are the key properties of (1R,3R,3aS,6aR)-1-(5-bromo-2-hydroxyphenyl)-5-(3-carboxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid?
(1R,3R,3aS,6aR)-1-(5-bromo-2-hydroxyphenyl)-5-(3-carboxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 475.25 g/mol, XLogP of 1.76, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,3aS,6aR)-1-(5-bromo-2-hydroxyphenyl)-5-(3-carboxyphenyl)-4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 100822634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).