tert-butyl (3S)-3-[[(1S)-1-cyano-2-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C27H29N3O5S — CID 129107539

About tert-butyl (3S)-3-[[(1S)-1-cyano-2-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (3S)-3-[[(1S)-1-cyano-2-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 129107539) has the molecular formula C27H29N3O5S and a molecular weight of 507.61 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(1S)-1-cyano-2-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[(1S)-1-cyano-2-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 129107539
• Molecular Formula: C27H29N3O5S
• Molecular Weight: 507.61 g/mol
• Exact Mass: 507.18
• IUPAC Name: tert-butyl (3S)-3-[[(1S)-1-cyano-2-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CCC(C2)[C@H]1C(=O)N[C@H](C#N)Cc1ccc(-c2ccc3c(c2)COC3=O)s1
• InChI: InChI=1S/C27H29N3O5S/c1-27(2,3)35-26(33)30-19-6-4-16(11-19)23(30)24(31)29-18(13-28)12-20-7-9-22(36-20)15-5-8-21-17(10-15)14-34-25(21)32/h5,7-10,16,18-19,23H,4,6,11-12,14H2,1-3H3,(H,29,31)/t16?,18-,19?,23-/m0/s1
• InChIKey: VEWCADRMVFVLCF-IQKIGCNNSA-N
• XLogP: 4.42
• TPSA: 108.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(1S)-1-cyano-2-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[(1S)-1-cyano-2-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 129107539) is tert-butyl (3S)-3-[[(1S)-1-cyano-2-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[(1S)-1-cyano-2-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[(1S)-1-cyano-2-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C2CCC(C2)[C@H]1C(=O)N[C@H](C#N)Cc1ccc(-c2ccc3c(c2)COC3=O)s1.

What is the InChIKey of tert-butyl (3S)-3-[[(1S)-1-cyano-2-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is VEWCADRMVFVLCF-IQKIGCNNSA-N. The full InChI is InChI=1S/C27H29N3O5S/c1-27(2,3)35-26(33)30-19-6-4-16(11-19)23(30)24(31)29-18(13-28)12-20-7-9-22(36-20)15-5-8-21-17(10-15)14-34-25(21)32/h5,7-10,16,18-19,23H,4,6,11-12,14H2,1-3H3,(H,29,31)/t16?,18-,19?,23-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[(1S)-1-cyano-2-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (3S)-3-[[(1S)-1-cyano-2-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 507.61 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[(1S)-1-cyano-2-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 129107539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).