N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]-2,2-dimethyl-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

C21H31F2N3O3 — CID 58054594

About N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]-2,2-dimethyl-1-oxa-8-azaspiro[4.5]decane-8-carboxamide

N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]-2,2-dimethyl-1-oxa-8-azaspiro[4.5]decane-8-carboxamide (PubChem CID 58054594) has the molecular formula C21H31F2N3O3 and a molecular weight of 411.49 g/mol. Its IUPAC name is N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]-2,2-dimethyl-1-oxa-8-azaspiro[4.5]decane-8-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]-2,2-dimethyl-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• PubChem CID: 58054594
• Molecular Formula: C21H31F2N3O3
• Molecular Weight: 411.49 g/mol
• Exact Mass: 411.23
• IUPAC Name: N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]-2,2-dimethyl-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
• SMILES: CC(F)(F)C[C@H](NC(=O)N1CCC2(CC1)CCC(C)(C)O2)C(=O)CC1(C#N)CC1
• InChI: InChI=1S/C21H31F2N3O3/c1-18(2)4-7-21(29-18)8-10-26(11-9-21)17(28)25-15(12-19(3,22)23)16(27)13-20(14-24)5-6-20/h15H,4-13H2,1-3H3,(H,25,28)/t15-/m0/s1
• InChIKey: OVZAGFFNVYBULE-HNNXBMFYSA-N
• XLogP: 3.80
• TPSA: 82.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.49
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]-2,2-dimethyl-1-oxa-8-azaspiro[4.5]decane-8-carboxamide?

The IUPAC name of N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]-2,2-dimethyl-1-oxa-8-azaspiro[4.5]decane-8-carboxamide (CID 58054594) is N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]-2,2-dimethyl-1-oxa-8-azaspiro[4.5]decane-8-carboxamide.

What is the SMILES notation for N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]-2,2-dimethyl-1-oxa-8-azaspiro[4.5]decane-8-carboxamide?

The canonical SMILES for N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]-2,2-dimethyl-1-oxa-8-azaspiro[4.5]decane-8-carboxamide is CC(F)(F)C[C@H](NC(=O)N1CCC2(CC1)CCC(C)(C)O2)C(=O)CC1(C#N)CC1.

What is the InChIKey of N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]-2,2-dimethyl-1-oxa-8-azaspiro[4.5]decane-8-carboxamide?

The InChIKey is OVZAGFFNVYBULE-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H31F2N3O3/c1-18(2)4-7-21(29-18)8-10-26(11-9-21)17(28)25-15(12-19(3,22)23)16(27)13-20(14-24)5-6-20/h15H,4-13H2,1-3H3,(H,25,28)/t15-/m0/s1.

What are the key properties of N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]-2,2-dimethyl-1-oxa-8-azaspiro[4.5]decane-8-carboxamide?

N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]-2,2-dimethyl-1-oxa-8-azaspiro[4.5]decane-8-carboxamide has a molecular weight of 411.49 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-(1-cyanocyclopropyl)-5,5-difluoro-2-oxohexan-3-yl]-2,2-dimethyl-1-oxa-8-azaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 58054594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).