methyl N-[(2S)-1-[(3S)-3-[[(2S)-1-cyano-5,5-difluoro-1-hydroxyhexan-2-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C25H40F2N4O5 — CID 168976342

About methyl N-[(2S)-1-[(3S)-3-[[(2S)-1-cyano-5,5-difluoro-1-hydroxyhexan-2-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(3S)-3-[[(2S)-1-cyano-5,5-difluoro-1-hydroxyhexan-2-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 168976342) has the molecular formula C25H40F2N4O5 and a molecular weight of 514.61 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(3S)-3-[[(2S)-1-cyano-5,5-difluoro-1-hydroxyhexan-2-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(3S)-3-[[(2S)-1-cyano-5,5-difluoro-1-hydroxyhexan-2-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 168976342
• Molecular Formula: C25H40F2N4O5
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.30
• IUPAC Name: methyl N-[(2S)-1-[(3S)-3-[[(2S)-1-cyano-5,5-difluoro-1-hydroxyhexan-2-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CC2(CCCCC2)C[C@H]1C(=O)N[C@@H](CCC(C)(F)F)C(O)C#N)C(C)(C)C
• InChI: InChI=1S/C25H40F2N4O5/c1-23(2,3)19(30-22(35)36-5)21(34)31-15-25(10-7-6-8-11-25)13-17(31)20(33)29-16(18(32)14-28)9-12-24(4,26)27/h16-19,32H,6-13,15H2,1-5H3,(H,29,33)(H,30,35)/t16-,17-,18?,19+/m0/s1
• InChIKey: KXPOBZQYIGLVJS-WCWDUMNBSA-N
• XLogP: 3.11
• TPSA: 131.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(3S)-3-[[(2S)-1-cyano-5,5-difluoro-1-hydroxyhexan-2-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(3S)-3-[[(2S)-1-cyano-5,5-difluoro-1-hydroxyhexan-2-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 168976342) is methyl N-[(2S)-1-[(3S)-3-[[(2S)-1-cyano-5,5-difluoro-1-hydroxyhexan-2-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(3S)-3-[[(2S)-1-cyano-5,5-difluoro-1-hydroxyhexan-2-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(3S)-3-[[(2S)-1-cyano-5,5-difluoro-1-hydroxyhexan-2-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC2(CCCCC2)C[C@H]1C(=O)N[C@@H](CCC(C)(F)F)C(O)C#N)C(C)(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(3S)-3-[[(2S)-1-cyano-5,5-difluoro-1-hydroxyhexan-2-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is KXPOBZQYIGLVJS-WCWDUMNBSA-N. The full InChI is InChI=1S/C25H40F2N4O5/c1-23(2,3)19(30-22(35)36-5)21(34)31-15-25(10-7-6-8-11-25)13-17(31)20(33)29-16(18(32)14-28)9-12-24(4,26)27/h16-19,32H,6-13,15H2,1-5H3,(H,29,33)(H,30,35)/t16-,17-,18?,19+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(3S)-3-[[(2S)-1-cyano-5,5-difluoro-1-hydroxyhexan-2-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(3S)-3-[[(2S)-1-cyano-5,5-difluoro-1-hydroxyhexan-2-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 514.61 g/mol, XLogP of 3.11, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(3S)-3-[[(2S)-1-cyano-5,5-difluoro-1-hydroxyhexan-2-yl]carbamoyl]-2-azaspiro[4.5]decan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 168976342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).