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

C28H40FN5O3 — CID 90430826

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

tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[3-(dimethylamino)piperidin-1-yl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 90430826) has the molecular formula C28H40FN5O3 and a molecular weight of 513.66 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[3-(dimethylamino)piperidin-1-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-[3-(dimethylamino)piperidin-1-yl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 90430826
• Molecular Formula: C28H40FN5O3
• Molecular Weight: 513.66 g/mol
• Exact Mass: 513.31
• IUPAC Name: tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[3-(dimethylamino)piperidin-1-yl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CN(C)C1CCCN(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)C1
• InChI: InChI=1S/C28H40FN5O3/c1-28(2,3)37-27(36)34-22-11-9-19(14-22)25(34)26(35)31-20(16-30)13-18-8-10-21(15-24(18)29)33-12-6-7-23(17-33)32(4)5/h8,10,15,19-20,22-23,25H,6-7,9,11-14,17H2,1-5H3,(H,31,35)/t19-,20-,22+,23?,25-/m0/s1
• InChIKey: GKGXCDJCYZXKQG-BBMADJGPSA-N
• XLogP: 3.69
• TPSA: 88.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.66
LogP ≤ 5	3.69
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-[3-(dimethylamino)piperidin-1-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-[3-(dimethylamino)piperidin-1-yl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 90430826) is tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[3-(dimethylamino)piperidin-1-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-[3-(dimethylamino)piperidin-1-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-[3-(dimethylamino)piperidin-1-yl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CN(C)C1CCCN(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)C1.

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

The InChIKey is GKGXCDJCYZXKQG-BBMADJGPSA-N. The full InChI is InChI=1S/C28H40FN5O3/c1-28(2,3)37-27(36)34-22-11-9-19(14-22)25(34)26(35)31-20(16-30)13-18-8-10-21(15-24(18)29)33-12-6-7-23(17-33)32(4)5/h8,10,15,19-20,22-23,25H,6-7,9,11-14,17H2,1-5H3,(H,31,35)/t19-,20-,22+,23?,25-/m0/s1.

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

tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[3-(dimethylamino)piperidin-1-yl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 513.66 g/mol, XLogP of 3.69, 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-[3-(dimethylamino)piperidin-1-yl]-2-fluorophenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 90430826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).