tert-butyl (2S)-2-[5-[4-(7-hydroxyspiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C31H37N3O3 — CID 129144317

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

tert-butyl (2S)-2-[5-[4-(7-hydroxyspiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 129144317) has the molecular formula C31H37N3O3 and a molecular weight of 499.66 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[4-(7-hydroxyspiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-[4-(7-hydroxyspiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 129144317
• Molecular Formula: C31H37N3O3
• Molecular Weight: 499.66 g/mol
• Exact Mass: 499.28
• IUPAC Name: tert-butyl (2S)-2-[5-[4-(7-hydroxyspiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(O)c4c3CCC43CCCC3)cc2)[nH]1
• InChI: InChI=1S/C31H37N3O3/c1-30(2,3)37-29(36)34-18-6-7-25(34)28-32-19-24(33-28)21-10-8-20(9-11-21)22-12-13-26(35)27-23(22)14-17-31(27)15-4-5-16-31/h8-13,19,25,35H,4-7,14-18H2,1-3H3,(H,32,33)/t25-/m0/s1
• InChIKey: JEOBJTRPCIXTNI-VWLOTQADSA-N
• XLogP: 7.28
• TPSA: 78.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.66
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[4-(7-hydroxyspiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[5-[4-(7-hydroxyspiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 129144317) is tert-butyl (2S)-2-[5-[4-(7-hydroxyspiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[5-[4-(7-hydroxyspiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[5-[4-(7-hydroxyspiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(O)c4c3CCC43CCCC3)cc2)[nH]1.

What is the InChIKey of tert-butyl (2S)-2-[5-[4-(7-hydroxyspiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is JEOBJTRPCIXTNI-VWLOTQADSA-N. The full InChI is InChI=1S/C31H37N3O3/c1-30(2,3)37-29(36)34-18-6-7-25(34)28-32-19-24(33-28)21-10-8-20(9-11-21)22-12-13-26(35)27-23(22)14-17-31(27)15-4-5-16-31/h8-13,19,25,35H,4-7,14-18H2,1-3H3,(H,32,33)/t25-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[5-[4-(7-hydroxyspiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[5-[4-(7-hydroxyspiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 499.66 g/mol, XLogP of 7.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-[4-(7-hydroxyspiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 129144317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).