tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfonyl-2-oxo-1-pyridinyl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C27H31FN4O6S — CID 90430558

About tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfonyl-2-oxo-1-pyridinyl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfonyl-2-oxo-1-pyridinyl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 90430558) has the molecular formula C27H31FN4O6S and a molecular weight of 558.63 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfonyl-2-oxo-1-pyridinyl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfonyl-2-oxo-1-pyridinyl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 90430558
• Molecular Formula: C27H31FN4O6S
• Molecular Weight: 558.63 g/mol
• Exact Mass: 558.19
• IUPAC Name: tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfonyl-2-oxo-1-pyridinyl)phenyl]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)N[C@H](C#N)Cc1ccc(-n2ccc(S(C)(=O)=O)cc2=O)cc1F
• InChI: InChI=1S/C27H31FN4O6S/c1-27(2,3)38-26(35)32-20-8-6-17(12-20)24(32)25(34)30-18(15-29)11-16-5-7-19(13-22(16)28)31-10-9-21(14-23(31)33)39(4,36)37/h5,7,9-10,13-14,17-18,20,24H,6,8,11-12H2,1-4H3,(H,30,34)/t17-,18-,20+,24-/m0/s1
• InChIKey: UNGFNQHKZKHQBN-CSXBVJTASA-N
• XLogP: 2.72
• TPSA: 138.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.63
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfonyl-2-oxo-1-pyridinyl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfonyl-2-oxo-1-pyridinyl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 90430558) is tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfonyl-2-oxo-1-pyridinyl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfonyl-2-oxo-1-pyridinyl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfonyl-2-oxo-1-pyridinyl)phenyl]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)N[C@H](C#N)Cc1ccc(-n2ccc(S(C)(=O)=O)cc2=O)cc1F.

What is the InChIKey of tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfonyl-2-oxo-1-pyridinyl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is UNGFNQHKZKHQBN-CSXBVJTASA-N. The full InChI is InChI=1S/C27H31FN4O6S/c1-27(2,3)38-26(35)32-20-8-6-17(12-20)24(32)25(34)30-18(15-29)11-16-5-7-19(13-22(16)28)31-10-9-21(14-23(31)33)39(4,36)37/h5,7,9-10,13-14,17-18,20,24H,6,8,11-12H2,1-4H3,(H,30,34)/t17-,18-,20+,24-/m0/s1.

What are the key properties of tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfonyl-2-oxo-1-pyridinyl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfonyl-2-oxo-1-pyridinyl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 558.63 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfonyl-2-oxo-1-pyridinyl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 90430558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).