tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-(7-azaspiro[3.5]non-2-en-2-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C29H37FN4O3 — CID 90430150

About tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-(7-azaspiro[3.5]non-2-en-2-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-(7-azaspiro[3.5]non-2-en-2-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 90430150) has the molecular formula C29H37FN4O3 and a molecular weight of 508.64 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-(7-azaspiro[3.5]non-2-en-2-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-(7-azaspiro[3.5]non-2-en-2-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 90430150
• Molecular Formula: C29H37FN4O3
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.28
• IUPAC Name: tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-(7-azaspiro[3.5]non-2-en-2-yl)-2-fluorophenyl]-1-cyanoethyl]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(C2=CC3(CCNCC3)C2)cc1F
• InChI: InChI=1S/C29H37FN4O3/c1-28(2,3)37-27(36)34-23-7-6-20(13-23)25(34)26(35)33-22(17-31)12-19-5-4-18(14-24(19)30)21-15-29(16-21)8-10-32-11-9-29/h4-5,14-15,20,22-23,25,32H,6-13,16H2,1-3H3,(H,33,35)/t20-,22-,23+,25-/m0/s1
• InChIKey: OCDOCXUTZDFKAL-ITAIVJFTSA-N
• XLogP: 4.32
• TPSA: 94.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-(7-azaspiro[3.5]non-2-en-2-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-(7-azaspiro[3.5]non-2-en-2-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 90430150) is tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-(7-azaspiro[3.5]non-2-en-2-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-(7-azaspiro[3.5]non-2-en-2-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-(7-azaspiro[3.5]non-2-en-2-yl)-2-fluorophenyl]-1-cyanoethyl]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(C2=CC3(CCNCC3)C2)cc1F.

What is the InChIKey of tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-(7-azaspiro[3.5]non-2-en-2-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is OCDOCXUTZDFKAL-ITAIVJFTSA-N. The full InChI is InChI=1S/C29H37FN4O3/c1-28(2,3)37-27(36)34-23-7-6-20(13-23)25(34)26(35)33-22(17-31)12-19-5-4-18(14-24(19)30)21-15-29(16-21)8-10-32-11-9-29/h4-5,14-15,20,22-23,25,32H,6-13,16H2,1-3H3,(H,33,35)/t20-,22-,23+,25-/m0/s1.

What are the key properties of tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-(7-azaspiro[3.5]non-2-en-2-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-(7-azaspiro[3.5]non-2-en-2-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 508.64 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-(7-azaspiro[3.5]non-2-en-2-yl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 90430150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).