tert-butyl (1R,3S,4S)-3-[[1-cyano-2-(4,5-dibromo-3-fluorothiophen-2-yl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C19H22Br2FN3O3S — CID 90431347

About tert-butyl (1R,3S,4S)-3-[[1-cyano-2-(4,5-dibromo-3-fluorothiophen-2-yl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,3S,4S)-3-[[1-cyano-2-(4,5-dibromo-3-fluorothiophen-2-yl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 90431347) has the molecular formula C19H22Br2FN3O3S and a molecular weight of 551.28 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-[[1-cyano-2-(4,5-dibromo-3-fluorothiophen-2-yl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,3S,4S)-3-[[1-cyano-2-(4,5-dibromo-3-fluorothiophen-2-yl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 90431347
• Molecular Formula: C19H22Br2FN3O3S
• Molecular Weight: 551.28 g/mol
• Exact Mass: 548.97
• IUPAC Name: tert-butyl (1R,3S,4S)-3-[[1-cyano-2-(4,5-dibromo-3-fluorothiophen-2-yl)ethyl]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)NC(C#N)Cc1sc(Br)c(Br)c1F
• InChI: InChI=1S/C19H22Br2FN3O3S/c1-19(2,3)28-18(27)25-11-5-4-9(6-11)15(25)17(26)24-10(8-23)7-12-14(22)13(20)16(21)29-12/h9-11,15H,4-7H2,1-3H3,(H,24,26)/t9-,10?,11+,15-/m0/s1
• InChIKey: NYDAHZNMEXXMGV-CXDROGOTSA-N
• XLogP: 4.75
• TPSA: 82.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.28
LogP ≤ 5	4.75
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-[[1-cyano-2-(4,5-dibromo-3-fluorothiophen-2-yl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1R,3S,4S)-3-[[1-cyano-2-(4,5-dibromo-3-fluorothiophen-2-yl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 90431347) is tert-butyl (1R,3S,4S)-3-[[1-cyano-2-(4,5-dibromo-3-fluorothiophen-2-yl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1R,3S,4S)-3-[[1-cyano-2-(4,5-dibromo-3-fluorothiophen-2-yl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1R,3S,4S)-3-[[1-cyano-2-(4,5-dibromo-3-fluorothiophen-2-yl)ethyl]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)NC(C#N)Cc1sc(Br)c(Br)c1F.

What is the InChIKey of tert-butyl (1R,3S,4S)-3-[[1-cyano-2-(4,5-dibromo-3-fluorothiophen-2-yl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is NYDAHZNMEXXMGV-CXDROGOTSA-N. The full InChI is InChI=1S/C19H22Br2FN3O3S/c1-19(2,3)28-18(27)25-11-5-4-9(6-11)15(25)17(26)24-10(8-23)7-12-14(22)13(20)16(21)29-12/h9-11,15H,4-7H2,1-3H3,(H,24,26)/t9-,10?,11+,15-/m0/s1.

What are the key properties of tert-butyl (1R,3S,4S)-3-[[1-cyano-2-(4,5-dibromo-3-fluorothiophen-2-yl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1R,3S,4S)-3-[[1-cyano-2-(4,5-dibromo-3-fluorothiophen-2-yl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 551.28 g/mol, XLogP of 4.75, 4 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-[[1-cyano-2-(4,5-dibromo-3-fluorothiophen-2-yl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 90431347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).