N-(1-cyanobutyl)formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;2,2,2-trifluoroacetamide

C20H33F3N4O4 — CID 167523252

About N-(1-cyanobutyl)formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;2,2,2-trifluoroacetamide

N-(1-cyanobutyl)formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;2,2,2-trifluoroacetamide (PubChem CID 167523252) has the molecular formula C20H33F3N4O4 and a molecular weight of 450.50 g/mol. Its IUPAC name is N-(1-cyanobutyl)formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-(1-cyanobutyl)formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;2,2,2-trifluoroacetamide
• PubChem CID: 167523252
• Molecular Formula: C20H33F3N4O4
• Molecular Weight: 450.50 g/mol
• Exact Mass: 450.25
• IUPAC Name: N-(1-cyanobutyl)formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;2,2,2-trifluoroacetamide
• SMILES: CCCC(C#N)NC=O.CO[C@H](C)CC(=O)N1CC2C(C1)C2(C)C.NC(=O)C(F)(F)F
• InChI: InChI=1S/C12H21NO2.C6H10N2O.C2H2F3NO/c1-8(15-4)5-11(14)13-6-9-10(7-13)12(9,2)3;1-2-3-6(4-7)8-5-9;3-2(4,5)1(6)7/h8-10H,5-7H2,1-4H3;5-6H,2-3H2,1H3,(H,8,9);(H2,6,7)/t8-,9?,10?;;/m1../s1
• InChIKey: XISJZLZLQAYTEQ-NBCNJNCQSA-N
• XLogP: 1.98
• TPSA: 125.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.50
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanobutyl)formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;2,2,2-trifluoroacetamide?

The IUPAC name of N-(1-cyanobutyl)formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;2,2,2-trifluoroacetamide (CID 167523252) is N-(1-cyanobutyl)formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;2,2,2-trifluoroacetamide.

What is the SMILES notation for N-(1-cyanobutyl)formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;2,2,2-trifluoroacetamide?

The canonical SMILES for N-(1-cyanobutyl)formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;2,2,2-trifluoroacetamide is CCCC(C#N)NC=O.CO[C@H](C)CC(=O)N1CC2C(C1)C2(C)C.NC(=O)C(F)(F)F.

What is the InChIKey of N-(1-cyanobutyl)formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;2,2,2-trifluoroacetamide?

The InChIKey is XISJZLZLQAYTEQ-NBCNJNCQSA-N. The full InChI is InChI=1S/C12H21NO2.C6H10N2O.C2H2F3NO/c1-8(15-4)5-11(14)13-6-9-10(7-13)12(9,2)3;1-2-3-6(4-7)8-5-9;3-2(4,5)1(6)7/h8-10H,5-7H2,1-4H3;5-6H,2-3H2,1H3,(H,8,9);(H2,6,7)/t8-,9?,10?;;/m1../s1.

What are the key properties of N-(1-cyanobutyl)formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;2,2,2-trifluoroacetamide?

N-(1-cyanobutyl)formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;2,2,2-trifluoroacetamide has a molecular weight of 450.50 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyanobutyl)formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;2,2,2-trifluoroacetamide is sourced from PubChem (CID 167523252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).