acetaldehyde;(3R)-3-(3,3-difluorocyclobutyl)oxy-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one;3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-2-formamidopropanamide

C28H46F2N4O6 — CID 167481891

About acetaldehyde;(3R)-3-(3,3-difluorocyclobutyl)oxy-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one;3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-2-formamidopropanamide

acetaldehyde;(3R)-3-(3,3-difluorocyclobutyl)oxy-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one;3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-2-formamidopropanamide (PubChem CID 167481891) has the molecular formula C28H46F2N4O6 and a molecular weight of 572.69 g/mol. Its IUPAC name is acetaldehyde;(3R)-3-(3,3-difluorocyclobutyl)oxy-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one;3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-2-formamidopropanamide.

Molecular Properties

• Compound Name: acetaldehyde;(3R)-3-(3,3-difluorocyclobutyl)oxy-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one;3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-2-formamidopropanamide
• PubChem CID: 167481891
• Molecular Formula: C28H46F2N4O6
• Molecular Weight: 572.69 g/mol
• Exact Mass: 572.34
• IUPAC Name: acetaldehyde;(3R)-3-(3,3-difluorocyclobutyl)oxy-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one;3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-2-formamidopropanamide
• SMILES: CC1(C)CC(CC(NC=O)C(N)=O)C(=O)N1.CC=O.C[C@H](CC(=O)N1CC2C([C@H]1C)C2(C)C)OC1CC(F)(F)C1
• InChI: InChI=1S/C16H25F2NO2.C10H17N3O3.C2H4O/c1-9(21-11-6-16(17,18)7-11)5-13(20)19-8-12-14(10(19)2)15(12,3)4;1-10(2)4-6(9(16)13-10)3-7(8(11)15)12-5-14;1-2-3/h9-12,14H,5-8H2,1-4H3;5-7H,3-4H2,1-2H3,(H2,11,15)(H,12,14)(H,13,16);2H,1H3/t9-,10-,12?,14?;;/m1../s1
• InChIKey: KGGWYQPAFMKPRP-QLYLDEPESA-N
• XLogP: 2.18
• TPSA: 147.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.69
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;(3R)-3-(3,3-difluorocyclobutyl)oxy-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one;3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-2-formamidopropanamide?

The IUPAC name of acetaldehyde;(3R)-3-(3,3-difluorocyclobutyl)oxy-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one;3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-2-formamidopropanamide (CID 167481891) is acetaldehyde;(3R)-3-(3,3-difluorocyclobutyl)oxy-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one;3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-2-formamidopropanamide.

What is the SMILES notation for acetaldehyde;(3R)-3-(3,3-difluorocyclobutyl)oxy-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one;3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-2-formamidopropanamide?

The canonical SMILES for acetaldehyde;(3R)-3-(3,3-difluorocyclobutyl)oxy-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one;3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-2-formamidopropanamide is CC1(C)CC(CC(NC=O)C(N)=O)C(=O)N1.CC=O.C[C@H](CC(=O)N1CC2C([C@H]1C)C2(C)C)OC1CC(F)(F)C1.

What is the InChIKey of acetaldehyde;(3R)-3-(3,3-difluorocyclobutyl)oxy-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one;3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-2-formamidopropanamide?

The InChIKey is KGGWYQPAFMKPRP-QLYLDEPESA-N. The full InChI is InChI=1S/C16H25F2NO2.C10H17N3O3.C2H4O/c1-9(21-11-6-16(17,18)7-11)5-13(20)19-8-12-14(10(19)2)15(12,3)4;1-10(2)4-6(9(16)13-10)3-7(8(11)15)12-5-14;1-2-3/h9-12,14H,5-8H2,1-4H3;5-7H,3-4H2,1-2H3,(H2,11,15)(H,12,14)(H,13,16);2H,1H3/t9-,10-,12?,14?;;/m1../s1.

What are the key properties of acetaldehyde;(3R)-3-(3,3-difluorocyclobutyl)oxy-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one;3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-2-formamidopropanamide?

acetaldehyde;(3R)-3-(3,3-difluorocyclobutyl)oxy-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one;3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-2-formamidopropanamide has a molecular weight of 572.69 g/mol, XLogP of 2.18, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetaldehyde;(3R)-3-(3,3-difluorocyclobutyl)oxy-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one;3-(5,5-dimethyl-2-oxopyrrolidin-3-yl)-2-formamidopropanamide is sourced from PubChem (CID 167481891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).