2-amino-1-[1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanone

C30H37F2N3O2 — CID 58692321

About 2-amino-1-[1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanone

2-amino-1-[1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanone (PubChem CID 58692321) has the molecular formula C30H37F2N3O2 and a molecular weight of 509.64 g/mol. Its IUPAC name is 2-amino-1-[1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-amino-1-[1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanone
• PubChem CID: 58692321
• Molecular Formula: C30H37F2N3O2
• Molecular Weight: 509.64 g/mol
• Exact Mass: 509.29
• IUPAC Name: 2-amino-1-[1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanone
• SMILES: CC(C)(C)N1C[C@@H](C(=O)N2CCC3(CC2)CC(C(=O)CN)c2ccccc23)[C@H](c2ccc(F)cc2F)C1
• InChI: InChI=1S/C30H37F2N3O2/c1-29(2,3)35-17-23(21-9-8-19(31)14-26(21)32)24(18-35)28(37)34-12-10-30(11-13-34)15-22(27(36)16-33)20-6-4-5-7-25(20)30/h4-9,14,22-24H,10-13,15-18,33H2,1-3H3/t22?,23-,24+/m0/s1
• InChIKey: GYIZCNLOSYIAPM-YDUIRMPASA-N
• XLogP: 4.35
• TPSA: 66.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.64
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanone?

The IUPAC name of 2-amino-1-[1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanone (CID 58692321) is 2-amino-1-[1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanone.

What is the SMILES notation for 2-amino-1-[1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanone?

The canonical SMILES for 2-amino-1-[1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanone is CC(C)(C)N1C[C@@H](C(=O)N2CCC3(CC2)CC(C(=O)CN)c2ccccc23)[C@H](c2ccc(F)cc2F)C1.

What is the InChIKey of 2-amino-1-[1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanone?

The InChIKey is GYIZCNLOSYIAPM-YDUIRMPASA-N. The full InChI is InChI=1S/C30H37F2N3O2/c1-29(2,3)35-17-23(21-9-8-19(31)14-26(21)32)24(18-35)28(37)34-12-10-30(11-13-34)15-22(27(36)16-33)20-6-4-5-7-25(20)30/h4-9,14,22-24H,10-13,15-18,33H2,1-3H3/t22?,23-,24+/m0/s1.

What are the key properties of 2-amino-1-[1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanone?

2-amino-1-[1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanone has a molecular weight of 509.64 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[1'-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]ethanone is sourced from PubChem (CID 58692321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).