tert-butyl-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-1-fluoro-2,3-dihydroinden-1-yl]methyl]carbamic acid

C30H36FN3O5 — CID 67066370

About tert-butyl-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-1-fluoro-2,3-dihydroinden-1-yl]methyl]carbamic acid

tert-butyl-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-1-fluoro-2,3-dihydroinden-1-yl]methyl]carbamic acid (PubChem CID 67066370) has the molecular formula C30H36FN3O5 and a molecular weight of 537.63 g/mol. Its IUPAC name is tert-butyl-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-1-fluoro-2,3-dihydroinden-1-yl]methyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-1-fluoro-2,3-dihydroinden-1-yl]methyl]carbamic acid
• PubChem CID: 67066370
• Molecular Formula: C30H36FN3O5
• Molecular Weight: 537.63 g/mol
• Exact Mass: 537.26
• IUPAC Name: tert-butyl-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-1-fluoro-2,3-dihydroinden-1-yl]methyl]carbamic acid
• SMILES: COc1c(-c2ccc3c(c2)CCC3(F)CN(C(=O)O)C(C)(C)C)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C
• InChI: InChI=1S/C30H36FN3O5/c1-28(2,3)23-16-20(33-13-11-24(35)32-26(33)36)15-21(25(23)39-7)18-8-9-22-19(14-18)10-12-30(22,31)17-34(27(37)38)29(4,5)6/h8-9,11,13-16H,10,12,17H2,1-7H3,(H,37,38)(H,32,35,36)
• InChIKey: VZEPPFVZDDKBMR-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 104.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.63
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-1-fluoro-2,3-dihydroinden-1-yl]methyl]carbamic acid?

The IUPAC name of tert-butyl-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-1-fluoro-2,3-dihydroinden-1-yl]methyl]carbamic acid (CID 67066370) is tert-butyl-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-1-fluoro-2,3-dihydroinden-1-yl]methyl]carbamic acid.

What is the SMILES notation for tert-butyl-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-1-fluoro-2,3-dihydroinden-1-yl]methyl]carbamic acid?

The canonical SMILES for tert-butyl-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-1-fluoro-2,3-dihydroinden-1-yl]methyl]carbamic acid is COc1c(-c2ccc3c(c2)CCC3(F)CN(C(=O)O)C(C)(C)C)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C.

What is the InChIKey of tert-butyl-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-1-fluoro-2,3-dihydroinden-1-yl]methyl]carbamic acid?

The InChIKey is VZEPPFVZDDKBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O5/c1-28(2,3)23-16-20(33-13-11-24(35)32-26(33)36)15-21(25(23)39-7)18-8-9-22-19(14-18)10-12-30(22,31)17-34(27(37)38)29(4,5)6/h8-9,11,13-16H,10,12,17H2,1-7H3,(H,37,38)(H,32,35,36).

What are the key properties of tert-butyl-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-1-fluoro-2,3-dihydroinden-1-yl]methyl]carbamic acid?

tert-butyl-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-1-fluoro-2,3-dihydroinden-1-yl]methyl]carbamic acid has a molecular weight of 537.63 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-1-fluoro-2,3-dihydroinden-1-yl]methyl]carbamic acid is sourced from PubChem (CID 67066370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).