tert-butyl 3-[[1-cyano-2-[4-(5-ethoxycarbonylthiophen-2-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C28H32FN3O5S — CID 123665866

About tert-butyl 3-[[1-cyano-2-[4-(5-ethoxycarbonylthiophen-2-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 3-[[1-cyano-2-[4-(5-ethoxycarbonylthiophen-2-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 123665866) has the molecular formula C28H32FN3O5S and a molecular weight of 541.65 g/mol. Its IUPAC name is tert-butyl 3-[[1-cyano-2-[4-(5-ethoxycarbonylthiophen-2-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[1-cyano-2-[4-(5-ethoxycarbonylthiophen-2-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 123665866
• Molecular Formula: C28H32FN3O5S
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.20
• IUPAC Name: tert-butyl 3-[[1-cyano-2-[4-(5-ethoxycarbonylthiophen-2-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CCOC(=O)c1ccc(-c2ccc(CC(C#N)NC(=O)C3C4CCC(C4)N3C(=O)OC(C)(C)C)c(F)c2)s1
• InChI: InChI=1S/C28H32FN3O5S/c1-5-36-26(34)23-11-10-22(38-23)17-7-6-16(21(29)14-17)12-19(15-30)31-25(33)24-18-8-9-20(13-18)32(24)27(35)37-28(2,3)4/h6-7,10-11,14,18-20,24H,5,8-9,12-13H2,1-4H3,(H,31,33)
• InChIKey: GMWADEOJUNQQNI-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 108.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-cyano-2-[4-(5-ethoxycarbonylthiophen-2-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl 3-[[1-cyano-2-[4-(5-ethoxycarbonylthiophen-2-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 123665866) is tert-butyl 3-[[1-cyano-2-[4-(5-ethoxycarbonylthiophen-2-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl 3-[[1-cyano-2-[4-(5-ethoxycarbonylthiophen-2-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl 3-[[1-cyano-2-[4-(5-ethoxycarbonylthiophen-2-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)c1ccc(-c2ccc(CC(C#N)NC(=O)C3C4CCC(C4)N3C(=O)OC(C)(C)C)c(F)c2)s1.

What is the InChIKey of tert-butyl 3-[[1-cyano-2-[4-(5-ethoxycarbonylthiophen-2-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is GMWADEOJUNQQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O5S/c1-5-36-26(34)23-11-10-22(38-23)17-7-6-16(21(29)14-17)12-19(15-30)31-25(33)24-18-8-9-20(13-18)32(24)27(35)37-28(2,3)4/h6-7,10-11,14,18-20,24H,5,8-9,12-13H2,1-4H3,(H,31,33).

What are the key properties of tert-butyl 3-[[1-cyano-2-[4-(5-ethoxycarbonylthiophen-2-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl 3-[[1-cyano-2-[4-(5-ethoxycarbonylthiophen-2-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 541.65 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[1-cyano-2-[4-(5-ethoxycarbonylthiophen-2-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 123665866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).