tert-butyl N-[3-[[(2R)-1-(5-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-3-oxopropyl]carbamate

C31H41FN4O5 — CID 70133710

About tert-butyl N-[3-[[(2R)-1-(5-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-3-oxopropyl]carbamate

tert-butyl N-[3-[[(2R)-1-(5-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-3-oxopropyl]carbamate (PubChem CID 70133710) has the molecular formula C31H41FN4O5 and a molecular weight of 568.69 g/mol. Its IUPAC name is tert-butyl N-[3-[[(2R)-1-(5-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[(2R)-1-(5-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-3-oxopropyl]carbamate
• PubChem CID: 70133710
• Molecular Formula: C31H41FN4O5
• Molecular Weight: 568.69 g/mol
• Exact Mass: 568.31
• IUPAC Name: tert-butyl N-[3-[[(2R)-1-(5-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-3-oxopropyl]carbamate
• SMILES: CC(CNC(=O)OC(C)(C)C)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CNc1ccc(F)cc12
• InChI: InChI=1S/C31H41FN4O5/c1-21(17-33-29(39)41-30(2,3)4)27(37)35-26(19-40-18-22-8-6-5-7-9-22)28(38)36-14-12-31(13-15-36)20-34-25-11-10-23(32)16-24(25)31/h5-11,16,21,26,34H,12-15,17-20H2,1-4H3,(H,33,39)(H,35,37)/t21?,26-/m1/s1
• InChIKey: XKUCLVALHJHWII-ZTDHTWSHSA-N
• XLogP: 3.97
• TPSA: 109.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.69
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(2R)-1-(5-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-3-oxopropyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[(2R)-1-(5-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-3-oxopropyl]carbamate (CID 70133710) is tert-butyl N-[3-[[(2R)-1-(5-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-3-oxopropyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[(2R)-1-(5-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-3-oxopropyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[(2R)-1-(5-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-3-oxopropyl]carbamate is CC(CNC(=O)OC(C)(C)C)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CNc1ccc(F)cc12.

What is the InChIKey of tert-butyl N-[3-[[(2R)-1-(5-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-3-oxopropyl]carbamate?

The InChIKey is XKUCLVALHJHWII-ZTDHTWSHSA-N. The full InChI is InChI=1S/C31H41FN4O5/c1-21(17-33-29(39)41-30(2,3)4)27(37)35-26(19-40-18-22-8-6-5-7-9-22)28(38)36-14-12-31(13-15-36)20-34-25-11-10-23(32)16-24(25)31/h5-11,16,21,26,34H,12-15,17-20H2,1-4H3,(H,33,39)(H,35,37)/t21?,26-/m1/s1.

What are the key properties of tert-butyl N-[3-[[(2R)-1-(5-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-3-oxopropyl]carbamate?

tert-butyl N-[3-[[(2R)-1-(5-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-3-oxopropyl]carbamate has a molecular weight of 568.69 g/mol, XLogP of 3.97, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[(2R)-1-(5-fluorospiro[1,2-dihydroindole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-3-oxopropyl]carbamate is sourced from PubChem (CID 70133710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).