tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-(2-fluoro-4-morpholin-4-ylphenyl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C25H33FN4O4 — CID 90443232

About tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-(2-fluoro-4-morpholin-4-ylphenyl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-(2-fluoro-4-morpholin-4-ylphenyl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 90443232) has the molecular formula C25H33FN4O4 and a molecular weight of 472.56 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-(2-fluoro-4-morpholin-4-ylphenyl)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-morpholin-4-ylphenyl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 90443232
• Molecular Formula: C25H33FN4O4
• Molecular Weight: 472.56 g/mol
• Exact Mass: 472.25
• IUPAC Name: tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-(2-fluoro-4-morpholin-4-ylphenyl)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(N2CCOCC2)cc1F
• InChI: InChI=1S/C25H33FN4O4/c1-25(2,3)34-24(32)30-20-7-5-17(13-20)22(30)23(31)28-18(15-27)12-16-4-6-19(14-21(16)26)29-8-10-33-11-9-29/h4,6,14,17-18,20,22H,5,7-13H2,1-3H3,(H,28,31)/t17-,18-,20+,22-/m0/s1
• InChIKey: FYHCMMGPOGAHQI-RUOSDFBUSA-N
• XLogP: 3.00
• TPSA: 94.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.56
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-(2-fluoro-4-morpholin-4-ylphenyl)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-morpholin-4-ylphenyl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 90443232) is tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-(2-fluoro-4-morpholin-4-ylphenyl)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-morpholin-4-ylphenyl)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-morpholin-4-ylphenyl)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(N2CCOCC2)cc1F.

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

The InChIKey is FYHCMMGPOGAHQI-RUOSDFBUSA-N. The full InChI is InChI=1S/C25H33FN4O4/c1-25(2,3)34-24(32)30-20-7-5-17(13-20)22(30)23(31)28-18(15-27)12-16-4-6-19(14-21(16)26)29-8-10-33-11-9-29/h4,6,14,17-18,20,22H,5,7-13H2,1-3H3,(H,28,31)/t17-,18-,20+,22-/m0/s1.

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

tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-(2-fluoro-4-morpholin-4-ylphenyl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 472.56 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-morpholin-4-ylphenyl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 90443232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).