tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-(1-benzylpiperidin-4-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C33H41FN4O3 — CID 90430488

About tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-(1-benzylpiperidin-4-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-(1-benzylpiperidin-4-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 90430488) has the molecular formula C33H41FN4O3 and a molecular weight of 560.71 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-(1-benzylpiperidin-4-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-(1-benzylpiperidin-4-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 90430488
• Molecular Formula: C33H41FN4O3
• Molecular Weight: 560.71 g/mol
• Exact Mass: 560.32
• IUPAC Name: tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-(1-benzylpiperidin-4-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@H](C#N)Cc1ccc(C2CCN(Cc3ccccc3)CC2)cc1F
• InChI: InChI=1S/C33H41FN4O3/c1-33(2,3)41-32(40)38-28-12-11-26(18-28)30(38)31(39)36-27(20-35)17-25-10-9-24(19-29(25)34)23-13-15-37(16-14-23)21-22-7-5-4-6-8-22/h4-10,19,23,26-28,30H,11-18,21H2,1-3H3,(H,36,39)/t26-,27-,28+,30-/m0/s1
• InChIKey: CNTJCMOSLWEQER-XPMOVWHWSA-N
• XLogP: 5.54
• TPSA: 85.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.71
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-(1-benzylpiperidin-4-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-(1-benzylpiperidin-4-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 90430488) is tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-(1-benzylpiperidin-4-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-(1-benzylpiperidin-4-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-(1-benzylpiperidin-4-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)N[C@H](C#N)Cc1ccc(C2CCN(Cc3ccccc3)CC2)cc1F.

What is the InChIKey of tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-(1-benzylpiperidin-4-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is CNTJCMOSLWEQER-XPMOVWHWSA-N. The full InChI is InChI=1S/C33H41FN4O3/c1-33(2,3)41-32(40)38-28-12-11-26(18-28)30(38)31(39)36-27(20-35)17-25-10-9-24(19-29(25)34)23-13-15-37(16-14-23)21-22-7-5-4-6-8-22/h4-10,19,23,26-28,30H,11-18,21H2,1-3H3,(H,36,39)/t26-,27-,28+,30-/m0/s1.

What are the key properties of tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-(1-benzylpiperidin-4-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-(1-benzylpiperidin-4-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 560.71 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-(1-benzylpiperidin-4-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 90430488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).