1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C20H26N2O5 — CID 3280524

IUPAC1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC(C)CC1(C(=O)O)NC(c2ccccc2O)C2C(=O)N(C(C)C)C(=O)C21
InChIInChI=1S/C20H26N2O5/c1-10(2)9-20(19(26)27)15-14(17(24)22(11(3)4)18(15)25)16(21-20)12-7-5-6-8-13(12)23/h5-8,10-11,14-16,21,23H,9H2,1-4H3,(H,26,27)
InChIKeyAHUNSMBXSCWDLT-UHFFFAOYSA-N
MW374.44 g/mol
LogP1.92
Rot. Bonds5

About 1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3280524) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is 1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3280524
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Name1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC(C)CC1(C(=O)O)NC(c2ccccc2O)C2C(=O)N(C(C)C)C(=O)C21
InChIInChI=1S/C20H26N2O5/c1-10(2)9-20(19(26)27)15-14(17(24)22(11(3)4)18(15)25)16(21-20)12-7-5-6-8-13(12)23/h5-8,10-11,14-16,21,23H,9H2,1-4H3,(H,26,27)
InChIKeyAHUNSMBXSCWDLT-UHFFFAOYSA-N
XLogP1.92
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3280524) is 1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CC(C)CC1(C(=O)O)NC(c2ccccc2O)C2C(=O)N(C(C)C)C(=O)C21.
What is the InChIKey of 1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is AHUNSMBXSCWDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-10(2)9-20(19(26)27)15-14(17(24)22(11(3)4)18(15)25)16(21-20)12-7-5-6-8-13(12)23/h5-8,10-11,14-16,21,23H,9H2,1-4H3,(H,26,27).
What are the key properties of 1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 374.44 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyphenyl)-3-(2-methylpropyl)-4,6-dioxo-5-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3280524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).