5-tert-butyl-1-(9H-fluoren-2-yl)-4,6-dioxo-3-(phenylmethoxymethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C32H32N2O5 — CID 3832917

IUPAC5-tert-butyl-1-(9H-fluoren-2-yl)-4,6-dioxo-3-(phenylmethoxymethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC(C)(C)N1C(=O)C2C(c3ccc4c(c3)Cc3ccccc3-4)NC(COCc3ccccc3)(C(=O)O)C2C1=O
InChIInChI=1S/C32H32N2O5/c1-31(2,3)34-28(35)25-26(29(34)36)32(30(37)38,18-39-17-19-9-5-4-6-10-19)33-27(25)21-13-14-24-22(16-21)15-20-11-7-8-12-23(20)24/h4-14,16,25-27,33H,15,17-18H2,1-3H3,(H,37,38)
InChIKeyGDCAILBNMNCXBC-UHFFFAOYSA-N
MW524.62 g/mol
LogP4.34
Rot. Bonds6

About 5-tert-butyl-1-(9H-fluoren-2-yl)-4,6-dioxo-3-(phenylmethoxymethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

5-tert-butyl-1-(9H-fluoren-2-yl)-4,6-dioxo-3-(phenylmethoxymethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3832917) has the molecular formula C32H32N2O5 and a molecular weight of 524.62 g/mol. Its IUPAC name is 5-tert-butyl-1-(9H-fluoren-2-yl)-4,6-dioxo-3-(phenylmethoxymethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-1-(9H-fluoren-2-yl)-4,6-dioxo-3-(phenylmethoxymethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3832917
Molecular FormulaC32H32N2O5
Molecular Weight524.62 g/mol
Exact Mass524.23
IUPAC Name5-tert-butyl-1-(9H-fluoren-2-yl)-4,6-dioxo-3-(phenylmethoxymethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC(C)(C)N1C(=O)C2C(c3ccc4c(c3)Cc3ccccc3-4)NC(COCc3ccccc3)(C(=O)O)C2C1=O
InChIInChI=1S/C32H32N2O5/c1-31(2,3)34-28(35)25-26(29(34)36)32(30(37)38,18-39-17-19-9-5-4-6-10-19)33-27(25)21-13-14-24-22(16-21)15-20-11-7-8-12-23(20)24/h4-14,16,25-27,33H,15,17-18H2,1-3H3,(H,37,38)
InChIKeyGDCAILBNMNCXBC-UHFFFAOYSA-N
XLogP4.34
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-(9H-fluoren-2-yl)-4,6-dioxo-3-(phenylmethoxymethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 5-tert-butyl-1-(9H-fluoren-2-yl)-4,6-dioxo-3-(phenylmethoxymethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3832917) is 5-tert-butyl-1-(9H-fluoren-2-yl)-4,6-dioxo-3-(phenylmethoxymethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-1-(9H-fluoren-2-yl)-4,6-dioxo-3-(phenylmethoxymethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-tert-butyl-1-(9H-fluoren-2-yl)-4,6-dioxo-3-(phenylmethoxymethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CC(C)(C)N1C(=O)C2C(c3ccc4c(c3)Cc3ccccc3-4)NC(COCc3ccccc3)(C(=O)O)C2C1=O.
What is the InChIKey of 5-tert-butyl-1-(9H-fluoren-2-yl)-4,6-dioxo-3-(phenylmethoxymethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is GDCAILBNMNCXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O5/c1-31(2,3)34-28(35)25-26(29(34)36)32(30(37)38,18-39-17-19-9-5-4-6-10-19)33-27(25)21-13-14-24-22(16-21)15-20-11-7-8-12-23(20)24/h4-14,16,25-27,33H,15,17-18H2,1-3H3,(H,37,38).
What are the key properties of 5-tert-butyl-1-(9H-fluoren-2-yl)-4,6-dioxo-3-(phenylmethoxymethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
5-tert-butyl-1-(9H-fluoren-2-yl)-4,6-dioxo-3-(phenylmethoxymethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 524.62 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(9H-fluoren-2-yl)-4,6-dioxo-3-(phenylmethoxymethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3832917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).