methyl (3S)-3-[(2S)-2-[4-[4-[3,3-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

C41H51BF2N2O5 — CID 158592160

About methyl (3S)-3-[(2S)-2-[4-[4-[3,3-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

methyl (3S)-3-[(2S)-2-[4-[4-[3,3-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 158592160) has the molecular formula C41H51BF2N2O5 and a molecular weight of 700.68 g/mol. Its IUPAC name is methyl (3S)-3-[(2S)-2-[4-[4-[3,3-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[(2S)-2-[4-[4-[3,3-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• PubChem CID: 158592160
• Molecular Formula: C41H51BF2N2O5
• Molecular Weight: 700.68 g/mol
• Exact Mass: 700.39
• IUPAC Name: methyl (3S)-3-[(2S)-2-[4-[4-[3,3-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• SMILES: COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)c4c3C(F)(F)C3(CCCC3)C4)cc2)C1)C(C)C
• InChI: InChI=1S/C41H51BF2N2O5/c1-25(2)30(22-35(47)49-7)37(48)46-20-10-11-34(46)33-21-28(24-45-33)26-12-14-27(15-13-26)29-16-17-32(42-50-38(3,4)39(5,6)51-42)31-23-40(18-8-9-19-40)41(43,44)36(29)31/h12-17,24-25,30,34H,8-11,18-23H2,1-7H3/t30-,34-/m0/s1
• InChIKey: YPPFFYFPIAXGNG-NHZFLZHXSA-N
• XLogP: 7.87
• TPSA: 77.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.68
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2S)-2-[4-[4-[3,3-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The IUPAC name of methyl (3S)-3-[(2S)-2-[4-[4-[3,3-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 158592160) is methyl (3S)-3-[(2S)-2-[4-[4-[3,3-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

What is the SMILES notation for methyl (3S)-3-[(2S)-2-[4-[4-[3,3-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The canonical SMILES for methyl (3S)-3-[(2S)-2-[4-[4-[3,3-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)c4c3C(F)(F)C3(CCCC3)C4)cc2)C1)C(C)C.

What is the InChIKey of methyl (3S)-3-[(2S)-2-[4-[4-[3,3-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The InChIKey is YPPFFYFPIAXGNG-NHZFLZHXSA-N. The full InChI is InChI=1S/C41H51BF2N2O5/c1-25(2)30(22-35(47)49-7)37(48)46-20-10-11-34(46)33-21-28(24-45-33)26-12-14-27(15-13-26)29-16-17-32(42-50-38(3,4)39(5,6)51-42)31-23-40(18-8-9-19-40)41(43,44)36(29)31/h12-17,24-25,30,34H,8-11,18-23H2,1-7H3/t30-,34-/m0/s1.

What are the key properties of methyl (3S)-3-[(2S)-2-[4-[4-[3,3-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

methyl (3S)-3-[(2S)-2-[4-[4-[3,3-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 700.68 g/mol, XLogP of 7.87, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[(2S)-2-[4-[4-[3,3-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1H-indene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 158592160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).