tert-butyl (3S)-3-[[4-(4-cyclopropyl-2-oxobutyl)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate

C28H36FN3O4 — CID 58271057

About tert-butyl (3S)-3-[[4-(4-cyclopropyl-2-oxobutyl)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-(4-cyclopropyl-2-oxobutyl)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 58271057) has the molecular formula C28H36FN3O4 and a molecular weight of 497.61 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-(4-cyclopropyl-2-oxobutyl)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[4-(4-cyclopropyl-2-oxobutyl)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate
• PubChem CID: 58271057
• Molecular Formula: C28H36FN3O4
• Molecular Weight: 497.61 g/mol
• Exact Mass: 497.27
• IUPAC Name: tert-butyl (3S)-3-[[4-(4-cyclopropyl-2-oxobutyl)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H](NC(=O)c2cn(-c3cccc(F)c3)cc2CC(=O)CCC2CC2)C1
• InChI: InChI=1S/C28H36FN3O4/c1-28(2,3)36-27(35)31-13-5-7-22(17-31)30-26(34)25-18-32(23-8-4-6-21(29)15-23)16-20(25)14-24(33)12-11-19-9-10-19/h4,6,8,15-16,18-19,22H,5,7,9-14,17H2,1-3H3,(H,30,34)/t22-/m0/s1
• InChIKey: PGPRVMMMRIMPOG-QFIPXVFZSA-N
• XLogP: 5.05
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.61
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-(4-cyclopropyl-2-oxobutyl)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[4-(4-cyclopropyl-2-oxobutyl)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate (CID 58271057) is tert-butyl (3S)-3-[[4-(4-cyclopropyl-2-oxobutyl)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[4-(4-cyclopropyl-2-oxobutyl)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[4-(4-cyclopropyl-2-oxobutyl)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](NC(=O)c2cn(-c3cccc(F)c3)cc2CC(=O)CCC2CC2)C1.

What is the InChIKey of tert-butyl (3S)-3-[[4-(4-cyclopropyl-2-oxobutyl)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate?

The InChIKey is PGPRVMMMRIMPOG-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H36FN3O4/c1-28(2,3)36-27(35)31-13-5-7-22(17-31)30-26(34)25-18-32(23-8-4-6-21(29)15-23)16-20(25)14-24(33)12-11-19-9-10-19/h4,6,8,15-16,18-19,22H,5,7,9-14,17H2,1-3H3,(H,30,34)/t22-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[4-(4-cyclopropyl-2-oxobutyl)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate?

tert-butyl (3S)-3-[[4-(4-cyclopropyl-2-oxobutyl)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 497.61 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[4-(4-cyclopropyl-2-oxobutyl)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 58271057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).