methyl (1'R,4S)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate

C35H40FNO3 — CID 58379984

About methyl (1'R,4S)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate

methyl (1'R,4S)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate (PubChem CID 58379984) has the molecular formula C35H40FNO3 and a molecular weight of 541.71 g/mol. Its IUPAC name is methyl (1'R,4S)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate.

Molecular Properties

• Compound Name: methyl (1'R,4S)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate
• PubChem CID: 58379984
• Molecular Formula: C35H40FNO3
• Molecular Weight: 541.71 g/mol
• Exact Mass: 541.30
• IUPAC Name: methyl (1'R,4S)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate
• SMILES: COC(=O)[C@@H]1CC[C@@]12CCCc1ccc(OCc3ccc(-c4cc(C)ncc4F)c([C@@H]4CCCC4(C)C)c3)cc12
• InChI: InChI=1S/C35H40FNO3/c1-22-17-28(32(36)20-37-22)26-12-9-23(18-27(26)29-8-6-14-34(29,2)3)21-40-25-11-10-24-7-5-15-35(31(24)19-25)16-13-30(35)33(38)39-4/h9-12,17-20,29-30H,5-8,13-16,21H2,1-4H3/t29-,30-,35-/m0/s1
• InChIKey: BIWSOUHPZXMXKQ-BQXSUFNCSA-N
• XLogP: 8.23
• TPSA: 48.42 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.71
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl (1'R,4S)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate?

The IUPAC name of methyl (1'R,4S)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate (CID 58379984) is methyl (1'R,4S)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate.

What is the SMILES notation for methyl (1'R,4S)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate?

The canonical SMILES for methyl (1'R,4S)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate is COC(=O)[C@@H]1CC[C@@]12CCCc1ccc(OCc3ccc(-c4cc(C)ncc4F)c([C@@H]4CCCC4(C)C)c3)cc12.

What is the InChIKey of methyl (1'R,4S)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate?

The InChIKey is BIWSOUHPZXMXKQ-BQXSUFNCSA-N. The full InChI is InChI=1S/C35H40FNO3/c1-22-17-28(32(36)20-37-22)26-12-9-23(18-27(26)29-8-6-14-34(29,2)3)21-40-25-11-10-24-7-5-15-35(31(24)19-25)16-13-30(35)33(38)39-4/h9-12,17-20,29-30H,5-8,13-16,21H2,1-4H3/t29-,30-,35-/m0/s1.

What are the key properties of methyl (1'R,4S)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate?

methyl (1'R,4S)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate has a molecular weight of 541.71 g/mol, XLogP of 8.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1'R,4S)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(5-fluoro-2-methyl-4-pyridinyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate is sourced from PubChem (CID 58379984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).