tert-butyl 2-bromoacetate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylacetic acid;2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-sulfanylisoindole-1,3-dione

C47H42BrFN6O16S2 — CID 165050283

About tert-butyl 2-bromoacetate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylacetic acid;2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-sulfanylisoindole-1,3-dione

tert-butyl 2-bromoacetate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylacetic acid;2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-sulfanylisoindole-1,3-dione (PubChem CID 165050283) has the molecular formula C47H42BrFN6O16S2 and a molecular weight of 1109.91 g/mol. Its IUPAC name is tert-butyl 2-bromoacetate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylacetic acid;2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-sulfanylisoindole-1,3-dione.

Molecular Properties

• Compound Name: tert-butyl 2-bromoacetate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylacetic acid;2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-sulfanylisoindole-1,3-dione
• PubChem CID: 165050283
• Molecular Formula: C47H42BrFN6O16S2
• Molecular Weight: 1109.91 g/mol
• Exact Mass: 1108.13
• IUPAC Name: tert-butyl 2-bromoacetate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylacetic acid;2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-sulfanylisoindole-1,3-dione
• SMILES: CC(C)(C)OC(=O)CBr.O=C(O)CSc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C1CCC(N2C(=O)c3cccc(F)c3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3cccc(S)c3C2=O)C(=O)N1
• InChI: InChI=1S/C15H12N2O6S.C13H9FN2O4.C13H10N2O4S.C6H11BrO2/c18-10-5-4-8(13(21)16-10)17-14(22)7-2-1-3-9(12(7)15(17)23)24-6-11(19)20;14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18;16-9-5-4-7(11(17)14-9)15-12(18)6-2-1-3-8(20)10(6)13(15)19;1-6(2,3)9-5(8)4-7/h1-3,8H,4-6H2,(H,19,20)(H,16,18,21);1-3,8H,4-5H2,(H,15,17,18);1-3,7,20H,4-5H2,(H,14,16,17);4H2,1-3H3
• InChIKey: POBZJXXBCOKRJR-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 314.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1109.91
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromoacetate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylacetic acid;2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-sulfanylisoindole-1,3-dione?

The IUPAC name of tert-butyl 2-bromoacetate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylacetic acid;2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-sulfanylisoindole-1,3-dione (CID 165050283) is tert-butyl 2-bromoacetate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylacetic acid;2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-sulfanylisoindole-1,3-dione.

What is the SMILES notation for tert-butyl 2-bromoacetate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylacetic acid;2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-sulfanylisoindole-1,3-dione?

The canonical SMILES for tert-butyl 2-bromoacetate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylacetic acid;2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-sulfanylisoindole-1,3-dione is CC(C)(C)OC(=O)CBr.O=C(O)CSc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C1CCC(N2C(=O)c3cccc(F)c3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3cccc(S)c3C2=O)C(=O)N1.

What is the InChIKey of tert-butyl 2-bromoacetate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylacetic acid;2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-sulfanylisoindole-1,3-dione?

The InChIKey is POBZJXXBCOKRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O6S.C13H9FN2O4.C13H10N2O4S.C6H11BrO2/c18-10-5-4-8(13(21)16-10)17-14(22)7-2-1-3-9(12(7)15(17)23)24-6-11(19)20;14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18;16-9-5-4-7(11(17)14-9)15-12(18)6-2-1-3-8(20)10(6)13(15)19;1-6(2,3)9-5(8)4-7/h1-3,8H,4-6H2,(H,19,20)(H,16,18,21);1-3,8H,4-5H2,(H,15,17,18);1-3,7,20H,4-5H2,(H,14,16,17);4H2,1-3H3.

What are the key properties of tert-butyl 2-bromoacetate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylacetic acid;2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-sulfanylisoindole-1,3-dione?

tert-butyl 2-bromoacetate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylacetic acid;2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-sulfanylisoindole-1,3-dione has a molecular weight of 1109.91 g/mol, XLogP of 2.59, 7 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-bromoacetate;2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylacetic acid;2-(2,6-dioxopiperidin-3-yl)-4-fluoroisoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)-4-sulfanylisoindole-1,3-dione is sourced from PubChem (CID 165050283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).