tert-butyl (2S)-2-[4-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate

C38H49BN2O4 — CID 90181312

IUPACtert-butyl (2S)-2-[4-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)c4c3CC3(CCCC3)C4)cc2)C1
InChIInChI=1S/C38H49BN2O4/c1-35(2,3)43-34(42)41-20-10-11-33(41)32-21-27(24-40-32)25-12-14-26(15-13-25)28-16-17-31(39-44-36(4,5)37(6,7)45-39)30-23-38(22-29(28)30)18-8-9-19-38/h12-17,24,33H,8-11,18-23H2,1-7H3/t33-/m0/s1
InChIKeyZLFDMJMEFCWDQZ-XIFFEERXSA-N
MW608.63 g/mol
LogP7.90
Rot. Bonds4

About tert-butyl (2S)-2-[4-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[4-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 90181312) has the molecular formula C38H49BN2O4 and a molecular weight of 608.63 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
PubChem CID90181312
Molecular FormulaC38H49BN2O4
Molecular Weight608.63 g/mol
Exact Mass608.38
IUPAC Nametert-butyl (2S)-2-[4-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)c4c3CC3(CCCC3)C4)cc2)C1
InChIInChI=1S/C38H49BN2O4/c1-35(2,3)43-34(42)41-20-10-11-33(41)32-21-27(24-40-32)25-12-14-26(15-13-25)28-16-17-31(39-44-36(4,5)37(6,7)45-39)30-23-38(22-29(28)30)18-8-9-19-38/h12-17,24,33H,8-11,18-23H2,1-7H3/t33-/m0/s1
InChIKeyZLFDMJMEFCWDQZ-XIFFEERXSA-N
XLogP7.90
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.63
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[4-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (CID 90181312) is tert-butyl (2S)-2-[4-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)c4c3CC3(CCCC3)C4)cc2)C1.
What is the InChIKey of tert-butyl (2S)-2-[4-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is ZLFDMJMEFCWDQZ-XIFFEERXSA-N. The full InChI is InChI=1S/C38H49BN2O4/c1-35(2,3)43-34(42)41-20-10-11-33(41)32-21-27(24-40-32)25-12-14-26(15-13-25)28-16-17-31(39-44-36(4,5)37(6,7)45-39)30-23-38(22-29(28)30)18-8-9-19-38/h12-17,24,33H,8-11,18-23H2,1-7H3/t33-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[4-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 608.63 g/mol, XLogP of 7.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90181312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).