amino (1'R,3S)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylate

C34H36FNO4 — CID 70901383

About amino (1'R,3S)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylate

amino (1'R,3S)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylate (PubChem CID 70901383) has the molecular formula C34H36FNO4 and a molecular weight of 541.66 g/mol. Its IUPAC name is amino (1'R,3S)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylate.

Molecular Properties

• Compound Name: amino (1'R,3S)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylate
• PubChem CID: 70901383
• Molecular Formula: C34H36FNO4
• Molecular Weight: 541.66 g/mol
• Exact Mass: 541.26
• IUPAC Name: amino (1'R,3S)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylate
• SMILES: COc1ccc(F)c(-c2ccc(COc3ccc4c(c3)[C@]3(CC4)CC[C@H]3C(=O)ON)cc2C2=CCCC2(C)C)c1
• InChI: InChI=1S/C34H36FNO4/c1-33(2)14-4-5-28(33)26-17-21(6-10-25(26)27-18-23(38-3)9-11-31(27)35)20-39-24-8-7-22-12-15-34(30(22)19-24)16-13-29(34)32(37)40-36/h5-11,17-19,29H,4,12-16,20,36H2,1-3H3/t29-,34+/m0/s1
• InChIKey: BLLYDHLEAVPBSH-ZBWWXOROSA-N
• XLogP: 7.29
• TPSA: 70.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.66
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of amino (1'R,3S)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylate?

The IUPAC name of amino (1'R,3S)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylate (CID 70901383) is amino (1'R,3S)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylate.

What is the SMILES notation for amino (1'R,3S)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylate?

The canonical SMILES for amino (1'R,3S)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylate is COc1ccc(F)c(-c2ccc(COc3ccc4c(c3)[C@]3(CC4)CC[C@H]3C(=O)ON)cc2C2=CCCC2(C)C)c1.

What is the InChIKey of amino (1'R,3S)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylate?

The InChIKey is BLLYDHLEAVPBSH-ZBWWXOROSA-N. The full InChI is InChI=1S/C34H36FNO4/c1-33(2)14-4-5-28(33)26-17-21(6-10-25(26)27-18-23(38-3)9-11-31(27)35)20-39-24-8-7-22-12-15-34(30(22)19-24)16-13-29(34)32(37)40-36/h5-11,17-19,29H,4,12-16,20,36H2,1-3H3/t29-,34+/m0/s1.

What are the key properties of amino (1'R,3S)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylate?

amino (1'R,3S)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylate has a molecular weight of 541.66 g/mol, XLogP of 7.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for amino (1'R,3S)-5-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]spiro[1,2-dihydroindene-3,2'-cyclobutane]-1'-carboxylate is sourced from PubChem (CID 70901383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).