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

C26H31FN4O3S — CID 90430198

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

tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-(2-ethyl-1,3-thiazol-5-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 90430198) has the molecular formula C26H31FN4O3S and a molecular weight of 498.62 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-(2-ethyl-1,3-thiazol-5-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-(2-ethyl-1,3-thiazol-5-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 90430198
• Molecular Formula: C26H31FN4O3S
• Molecular Weight: 498.62 g/mol
• Exact Mass: 498.21
• IUPAC Name: tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-(2-ethyl-1,3-thiazol-5-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CCc1ncc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3[C@H]4CC[C@H](C4)N3C(=O)OC(C)(C)C)c(F)c2)s1
• InChI: InChI=1S/C26H31FN4O3S/c1-5-22-29-14-21(35-22)16-7-6-15(20(27)12-16)10-18(13-28)30-24(32)23-17-8-9-19(11-17)31(23)25(33)34-26(2,3)4/h6-7,12,14,17-19,23H,5,8-11H2,1-4H3,(H,30,32)/t17-,18-,19+,23-/m0/s1
• InChIKey: GYBAIRKWGYNPNO-XWQURZDVSA-N
• XLogP: 4.85
• TPSA: 95.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.62
LogP ≤ 5	4.85
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-[4-(2-ethyl-1,3-thiazol-5-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-(2-ethyl-1,3-thiazol-5-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 90430198) is tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-(2-ethyl-1,3-thiazol-5-yl)-2-fluorophenyl]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-[4-(2-ethyl-1,3-thiazol-5-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-(2-ethyl-1,3-thiazol-5-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CCc1ncc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3[C@H]4CC[C@H](C4)N3C(=O)OC(C)(C)C)c(F)c2)s1.

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

The InChIKey is GYBAIRKWGYNPNO-XWQURZDVSA-N. The full InChI is InChI=1S/C26H31FN4O3S/c1-5-22-29-14-21(35-22)16-7-6-15(20(27)12-16)10-18(13-28)30-24(32)23-17-8-9-19(11-17)31(23)25(33)34-26(2,3)4/h6-7,12,14,17-19,23H,5,8-11H2,1-4H3,(H,30,32)/t17-,18-,19+,23-/m0/s1.

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

tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-(2-ethyl-1,3-thiazol-5-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 498.62 g/mol, XLogP of 4.85, 6 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-[4-(2-ethyl-1,3-thiazol-5-yl)-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 90430198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).