tert-butyl 3-[[(1S)-1-cyano-2-[2-fluoro-4-[6-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C29H38FN5O4 — CID 135226732

About tert-butyl 3-[[(1S)-1-cyano-2-[2-fluoro-4-[6-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 3-[[(1S)-1-cyano-2-[2-fluoro-4-[6-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 135226732) has the molecular formula C29H38FN5O4 and a molecular weight of 539.65 g/mol. Its IUPAC name is tert-butyl 3-[[(1S)-1-cyano-2-[2-fluoro-4-[6-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[(1S)-1-cyano-2-[2-fluoro-4-[6-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 135226732
• Molecular Formula: C29H38FN5O4
• Molecular Weight: 539.65 g/mol
• Exact Mass: 539.29
• IUPAC Name: tert-butyl 3-[[(1S)-1-cyano-2-[2-fluoro-4-[6-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CCC(C2)C1C(=O)N[C@H](C#N)Cc1ccc(N2CC3(C2)CN(C2COC2)C3)cc1F
• InChI: InChI=1S/C29H38FN5O4/c1-28(2,3)39-27(37)35-22-7-5-19(9-22)25(35)26(36)32-20(11-31)8-18-4-6-21(10-24(18)30)33-14-29(15-33)16-34(17-29)23-12-38-13-23/h4,6,10,19-20,22-23,25H,5,7-9,12-17H2,1-3H3,(H,32,36)/t19?,20-,22?,25?/m0/s1
• InChIKey: KXHIWOQDPWJRGO-WICCDYDPSA-N
• XLogP: 2.69
• TPSA: 98.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.65
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(1S)-1-cyano-2-[2-fluoro-4-[6-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl 3-[[(1S)-1-cyano-2-[2-fluoro-4-[6-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 135226732) is tert-butyl 3-[[(1S)-1-cyano-2-[2-fluoro-4-[6-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl 3-[[(1S)-1-cyano-2-[2-fluoro-4-[6-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl 3-[[(1S)-1-cyano-2-[2-fluoro-4-[6-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C2CCC(C2)C1C(=O)N[C@H](C#N)Cc1ccc(N2CC3(C2)CN(C2COC2)C3)cc1F.

What is the InChIKey of tert-butyl 3-[[(1S)-1-cyano-2-[2-fluoro-4-[6-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is KXHIWOQDPWJRGO-WICCDYDPSA-N. The full InChI is InChI=1S/C29H38FN5O4/c1-28(2,3)39-27(37)35-22-7-5-19(9-22)25(35)26(36)32-20(11-31)8-18-4-6-21(10-24(18)30)33-14-29(15-33)16-34(17-29)23-12-38-13-23/h4,6,10,19-20,22-23,25H,5,7-9,12-17H2,1-3H3,(H,32,36)/t19?,20-,22?,25?/m0/s1.

What are the key properties of tert-butyl 3-[[(1S)-1-cyano-2-[2-fluoro-4-[6-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl 3-[[(1S)-1-cyano-2-[2-fluoro-4-[6-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 539.65 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[(1S)-1-cyano-2-[2-fluoro-4-[6-(oxetan-3-yl)-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 135226732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).