tert-butyl N-[1-[(2S)-2-amino-3-methylbutanoyl]-1-(5,5,6,6,7,7,8,8,8-nonafluoro-2-methyl-4-oxooctan-3-yl)piperidin-1-ium-2-carbonyl]carbamate

C25H37F9N3O5+ — CID 56999982

About tert-butyl N-[1-[(2S)-2-amino-3-methylbutanoyl]-1-(5,5,6,6,7,7,8,8,8-nonafluoro-2-methyl-4-oxooctan-3-yl)piperidin-1-ium-2-carbonyl]carbamate

tert-butyl N-[1-[(2S)-2-amino-3-methylbutanoyl]-1-(5,5,6,6,7,7,8,8,8-nonafluoro-2-methyl-4-oxooctan-3-yl)piperidin-1-ium-2-carbonyl]carbamate (PubChem CID 56999982) has the molecular formula C25H37F9N3O5+ and a molecular weight of 630.57 g/mol. Its IUPAC name is tert-butyl N-[1-[(2S)-2-amino-3-methylbutanoyl]-1-(5,5,6,6,7,7,8,8,8-nonafluoro-2-methyl-4-oxooctan-3-yl)piperidin-1-ium-2-carbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[(2S)-2-amino-3-methylbutanoyl]-1-(5,5,6,6,7,7,8,8,8-nonafluoro-2-methyl-4-oxooctan-3-yl)piperidin-1-ium-2-carbonyl]carbamate
• PubChem CID: 56999982
• Molecular Formula: C25H37F9N3O5+
• Molecular Weight: 630.57 g/mol
• Exact Mass: 630.26
• IUPAC Name: tert-butyl N-[1-[(2S)-2-amino-3-methylbutanoyl]-1-(5,5,6,6,7,7,8,8,8-nonafluoro-2-methyl-4-oxooctan-3-yl)piperidin-1-ium-2-carbonyl]carbamate
• SMILES: CC(C)C(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[N+]1(C(=O)[C@@H](N)C(C)C)CCCCC1C(=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H36F9N3O5/c1-12(2)15(35)19(40)37(11-9-8-10-14(37)18(39)36-20(41)42-21(5,6)7)16(13(3)4)17(38)22(26,27)23(28,29)24(30,31)25(32,33)34/h12-16H,8-11,35H2,1-7H3/p+1/t14?,15-,16?,37?/m0/s1
• InChIKey: SGOQYDCICOZRDX-IBSKEUMISA-O
• XLogP: 4.98
• TPSA: 115.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.57
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2S)-2-amino-3-methylbutanoyl]-1-(5,5,6,6,7,7,8,8,8-nonafluoro-2-methyl-4-oxooctan-3-yl)piperidin-1-ium-2-carbonyl]carbamate?

The IUPAC name of tert-butyl N-[1-[(2S)-2-amino-3-methylbutanoyl]-1-(5,5,6,6,7,7,8,8,8-nonafluoro-2-methyl-4-oxooctan-3-yl)piperidin-1-ium-2-carbonyl]carbamate (CID 56999982) is tert-butyl N-[1-[(2S)-2-amino-3-methylbutanoyl]-1-(5,5,6,6,7,7,8,8,8-nonafluoro-2-methyl-4-oxooctan-3-yl)piperidin-1-ium-2-carbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[(2S)-2-amino-3-methylbutanoyl]-1-(5,5,6,6,7,7,8,8,8-nonafluoro-2-methyl-4-oxooctan-3-yl)piperidin-1-ium-2-carbonyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[(2S)-2-amino-3-methylbutanoyl]-1-(5,5,6,6,7,7,8,8,8-nonafluoro-2-methyl-4-oxooctan-3-yl)piperidin-1-ium-2-carbonyl]carbamate is CC(C)C(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[N+]1(C(=O)[C@@H](N)C(C)C)CCCCC1C(=O)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[(2S)-2-amino-3-methylbutanoyl]-1-(5,5,6,6,7,7,8,8,8-nonafluoro-2-methyl-4-oxooctan-3-yl)piperidin-1-ium-2-carbonyl]carbamate?

The InChIKey is SGOQYDCICOZRDX-IBSKEUMISA-O. The full InChI is InChI=1S/C25H36F9N3O5/c1-12(2)15(35)19(40)37(11-9-8-10-14(37)18(39)36-20(41)42-21(5,6)7)16(13(3)4)17(38)22(26,27)23(28,29)24(30,31)25(32,33)34/h12-16H,8-11,35H2,1-7H3/p+1/t14?,15-,16?,37?/m0/s1.

What are the key properties of tert-butyl N-[1-[(2S)-2-amino-3-methylbutanoyl]-1-(5,5,6,6,7,7,8,8,8-nonafluoro-2-methyl-4-oxooctan-3-yl)piperidin-1-ium-2-carbonyl]carbamate?

tert-butyl N-[1-[(2S)-2-amino-3-methylbutanoyl]-1-(5,5,6,6,7,7,8,8,8-nonafluoro-2-methyl-4-oxooctan-3-yl)piperidin-1-ium-2-carbonyl]carbamate has a molecular weight of 630.57 g/mol, XLogP of 4.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[(2S)-2-amino-3-methylbutanoyl]-1-(5,5,6,6,7,7,8,8,8-nonafluoro-2-methyl-4-oxooctan-3-yl)piperidin-1-ium-2-carbonyl]carbamate is sourced from PubChem (CID 56999982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).