N-(1-adamantylmethyl)-2,2-dimethylbutanamide;bis(2,2-dimethyl-N-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl]butanamide);2,2-dimethyl-N-[(2-oxooxolan-3-yl)methyl]butanamide;2,2-dimethyl-N-[(5-oxooxolan-3-yl)methyl]butanamide;2,2-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methyl]butanamide;2,2-dimethyl-N-pentanoylbutanamide;2,2-dimethyl-N-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-1-yl)methyl]butanamide;N-[(2-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl]-2,2-dimethylbutanamide;methyl 9-[(2,2-dimethylbutanoylamino)methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate

C142H222F5N11O27 — CID 160759729

About N-(1-adamantylmethyl)-2,2-dimethylbutanamide;bis(2,2-dimethyl-N-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl]butanamide);2,2-dimethyl-N-[(2-oxooxolan-3-yl)methyl]butanamide;2,2-dimethyl-N-[(5-oxooxolan-3-yl)methyl]butanamide;2,2-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methyl]butanamide;2,2-dimethyl-N-pentanoylbutanamide;2,2-dimethyl-N-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-1-yl)methyl]butanamide;N-[(2-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl]-2,2-dimethylbutanamide;methyl 9-[(2,2-dimethylbutanoylamino)methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate

N-(1-adamantylmethyl)-2,2-dimethylbutanamide;bis(2,2-dimethyl-N-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl]butanamide);2,2-dimethyl-N-[(2-oxooxolan-3-yl)methyl]butanamide;2,2-dimethyl-N-[(5-oxooxolan-3-yl)methyl]butanamide;2,2-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methyl]butanamide;2,2-dimethyl-N-pentanoylbutanamide;2,2-dimethyl-N-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-1-yl)methyl]butanamide;N-[(2-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl]-2,2-dimethylbutanamide;methyl 9-[(2,2-dimethylbutanoylamino)methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate (PubChem CID 160759729) has the molecular formula C142H222F5N11O27 and a molecular weight of 2610.38 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2,2-dimethylbutanamide;bis(2,2-dimethyl-N-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl]butanamide);2,2-dimethyl-N-[(2-oxooxolan-3-yl)methyl]butanamide;2,2-dimethyl-N-[(5-oxooxolan-3-yl)methyl]butanamide;2,2-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methyl]butanamide;2,2-dimethyl-N-pentanoylbutanamide;2,2-dimethyl-N-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-1-yl)methyl]butanamide;N-[(2-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl]-2,2-dimethylbutanamide;methyl 9-[(2,2-dimethylbutanoylamino)methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate.

Molecular Properties

• Compound Name: N-(1-adamantylmethyl)-2,2-dimethylbutanamide;bis(2,2-dimethyl-N-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl]butanamide);2,2-dimethyl-N-[(2-oxooxolan-3-yl)methyl]butanamide;2,2-dimethyl-N-[(5-oxooxolan-3-yl)methyl]butanamide;2,2-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methyl]butanamide;2,2-dimethyl-N-pentanoylbutanamide;2,2-dimethyl-N-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-1-yl)methyl]butanamide;N-[(2-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl]-2,2-dimethylbutanamide;methyl 9-[(2,2-dimethylbutanoylamino)methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate
• PubChem CID: 160759729
• Molecular Formula: C142H222F5N11O27
• Molecular Weight: 2610.38 g/mol
• Exact Mass: 2608.63
• IUPAC Name: N-(1-adamantylmethyl)-2,2-dimethylbutanamide;bis(2,2-dimethyl-N-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl]butanamide);2,2-dimethyl-N-[(2-oxooxolan-3-yl)methyl]butanamide;2,2-dimethyl-N-[(5-oxooxolan-3-yl)methyl]butanamide;2,2-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methyl]butanamide;2,2-dimethyl-N-pentanoylbutanamide;2,2-dimethyl-N-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-1-yl)methyl]butanamide;N-[(2-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl]-2,2-dimethylbutanamide;methyl 9-[(2,2-dimethylbutanoylamino)methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate
• SMILES: CCC(C)(C)C(=O)NCC12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)NCC12CCC(C)(C(=O)O1)C2(C)C.CCC(C)(C)C(=O)NCC1C2CC3C(OC(=O)C13)C2C(=O)OC.CCC(C)(C)C(=O)NCC1C2CC3OC(=O)C1C3C2.CCC(C)(C)C(=O)NCC1C2CC3OC(=O)C1C3C2.CCC(C)(C)C(=O)NCC1CCOC1=O.CCC(C)(C)C(=O)NCC1COC(=O)C1.CCC(C)(C)C(=O)NCc1c(F)c(F)c(F)c(F)c1F.CCCCC(=O)NC(=O)C(C)(C)CC.[C-]#[N+]C1C2CC3C1OC(=O)C3C2CNC(=O)C(C)(C)CC
• InChI: InChI=1S/C17H25NO5.C17H29NO.C16H22N2O3.C16H27NO3.2C15H23NO3.C13H14F5NO.2C11H19NO3.C11H21NO2/c1-5-17(2,3)16(21)18-7-10-8-6-9-11(10)15(20)23-13(9)12(8)14(19)22-4;1-4-16(2,3)15(19)18-11-17-8-12-5-13(9-17)7-14(6-12)10-17;1-5-16(2,3)15(20)18-7-10-8-6-9-11(10)14(19)21-13(9)12(8)17-4;1-7-13(2,3)11(18)17-10-16-9-8-15(6,12(19)20-16)14(16,4)5;2*1-4-15(2,3)14(18)16-7-10-8-5-9-11(6-8)19-13(17)12(9)10;1-4-13(2,3)12(20)19-5-6-7(14)9(16)11(18)10(17)8(6)15;1-4-11(2,3)10(14)12-6-8-5-9(13)15-7-8;1-4-11(2,3)10(14)12-7-8-5-6-15-9(8)13;1-5-7-8-9(13)12-10(14)11(3,4)6-2/h8-13H,5-7H2,1-4H3,(H,18,21);12-14H,4-11H2,1-3H3,(H,18,19);8-13H,5-7H2,1-3H3,(H,18,20);7-10H2,1-6H3,(H,17,18);2*8-12H,4-7H2,1-3H3,(H,16,18);4-5H2,1-3H3,(H,19,20);2*8H,4-7H2,1-3H3,(H,12,14);5-8H2,1-4H3,(H,12,13,14)
• InChIKey: RXWZUWFZRRPDQR-UHFFFAOYSA-N
• XLogP: 20.55
• TPSA: 522.83 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 27
• Rotatable Bonds: 42
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2610.38
LogP ≤ 5	20.55
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-2,2-dimethylbutanamide;bis(2,2-dimethyl-N-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl]butanamide);2,2-dimethyl-N-[(2-oxooxolan-3-yl)methyl]butanamide;2,2-dimethyl-N-[(5-oxooxolan-3-yl)methyl]butanamide;2,2-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methyl]butanamide;2,2-dimethyl-N-pentanoylbutanamide;2,2-dimethyl-N-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-1-yl)methyl]butanamide;N-[(2-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl]-2,2-dimethylbutanamide;methyl 9-[(2,2-dimethylbutanoylamino)methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate?

The IUPAC name of N-(1-adamantylmethyl)-2,2-dimethylbutanamide;bis(2,2-dimethyl-N-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl]butanamide);2,2-dimethyl-N-[(2-oxooxolan-3-yl)methyl]butanamide;2,2-dimethyl-N-[(5-oxooxolan-3-yl)methyl]butanamide;2,2-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methyl]butanamide;2,2-dimethyl-N-pentanoylbutanamide;2,2-dimethyl-N-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-1-yl)methyl]butanamide;N-[(2-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl]-2,2-dimethylbutanamide;methyl 9-[(2,2-dimethylbutanoylamino)methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate (CID 160759729) is N-(1-adamantylmethyl)-2,2-dimethylbutanamide;bis(2,2-dimethyl-N-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl]butanamide);2,2-dimethyl-N-[(2-oxooxolan-3-yl)methyl]butanamide;2,2-dimethyl-N-[(5-oxooxolan-3-yl)methyl]butanamide;2,2-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methyl]butanamide;2,2-dimethyl-N-pentanoylbutanamide;2,2-dimethyl-N-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-1-yl)methyl]butanamide;N-[(2-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl]-2,2-dimethylbutanamide;methyl 9-[(2,2-dimethylbutanoylamino)methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate.

What is the SMILES notation for N-(1-adamantylmethyl)-2,2-dimethylbutanamide;bis(2,2-dimethyl-N-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl]butanamide);2,2-dimethyl-N-[(2-oxooxolan-3-yl)methyl]butanamide;2,2-dimethyl-N-[(5-oxooxolan-3-yl)methyl]butanamide;2,2-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methyl]butanamide;2,2-dimethyl-N-pentanoylbutanamide;2,2-dimethyl-N-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-1-yl)methyl]butanamide;N-[(2-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl]-2,2-dimethylbutanamide;methyl 9-[(2,2-dimethylbutanoylamino)methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate?

The canonical SMILES for N-(1-adamantylmethyl)-2,2-dimethylbutanamide;bis(2,2-dimethyl-N-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl]butanamide);2,2-dimethyl-N-[(2-oxooxolan-3-yl)methyl]butanamide;2,2-dimethyl-N-[(5-oxooxolan-3-yl)methyl]butanamide;2,2-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methyl]butanamide;2,2-dimethyl-N-pentanoylbutanamide;2,2-dimethyl-N-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-1-yl)methyl]butanamide;N-[(2-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl]-2,2-dimethylbutanamide;methyl 9-[(2,2-dimethylbutanoylamino)methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate is CCC(C)(C)C(=O)NCC12CC3CC(CC(C3)C1)C2.CCC(C)(C)C(=O)NCC12CCC(C)(C(=O)O1)C2(C)C.CCC(C)(C)C(=O)NCC1C2CC3C(OC(=O)C13)C2C(=O)OC.CCC(C)(C)C(=O)NCC1C2CC3OC(=O)C1C3C2.CCC(C)(C)C(=O)NCC1C2CC3OC(=O)C1C3C2.CCC(C)(C)C(=O)NCC1CCOC1=O.CCC(C)(C)C(=O)NCC1COC(=O)C1.CCC(C)(C)C(=O)NCc1c(F)c(F)c(F)c(F)c1F.CCCCC(=O)NC(=O)C(C)(C)CC.[C-]#[N+]C1C2CC3C1OC(=O)C3C2CNC(=O)C(C)(C)CC.

What is the InChIKey of N-(1-adamantylmethyl)-2,2-dimethylbutanamide;bis(2,2-dimethyl-N-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl]butanamide);2,2-dimethyl-N-[(2-oxooxolan-3-yl)methyl]butanamide;2,2-dimethyl-N-[(5-oxooxolan-3-yl)methyl]butanamide;2,2-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methyl]butanamide;2,2-dimethyl-N-pentanoylbutanamide;2,2-dimethyl-N-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-1-yl)methyl]butanamide;N-[(2-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl]-2,2-dimethylbutanamide;methyl 9-[(2,2-dimethylbutanoylamino)methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate?

The InChIKey is RXWZUWFZRRPDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5.C17H29NO.C16H22N2O3.C16H27NO3.2C15H23NO3.C13H14F5NO.2C11H19NO3.C11H21NO2/c1-5-17(2,3)16(21)18-7-10-8-6-9-11(10)15(20)23-13(9)12(8)14(19)22-4;1-4-16(2,3)15(19)18-11-17-8-12-5-13(9-17)7-14(6-12)10-17;1-5-16(2,3)15(20)18-7-10-8-6-9-11(10)14(19)21-13(9)12(8)17-4;1-7-13(2,3)11(18)17-10-16-9-8-15(6,12(19)20-16)14(16,4)5;2*1-4-15(2,3)14(18)16-7-10-8-5-9-11(6-8)19-13(17)12(9)10;1-4-13(2,3)12(20)19-5-6-7(14)9(16)11(18)10(17)8(6)15;1-4-11(2,3)10(14)12-6-8-5-9(13)15-7-8;1-4-11(2,3)10(14)12-7-8-5-6-15-9(8)13;1-5-7-8-9(13)12-10(14)11(3,4)6-2/h8-13H,5-7H2,1-4H3,(H,18,21);12-14H,4-11H2,1-3H3,(H,18,19);8-13H,5-7H2,1-3H3,(H,18,20);7-10H2,1-6H3,(H,17,18);2*8-12H,4-7H2,1-3H3,(H,16,18);4-5H2,1-3H3,(H,19,20);2*8H,4-7H2,1-3H3,(H,12,14);5-8H2,1-4H3,(H,12,13,14).

What are the key properties of N-(1-adamantylmethyl)-2,2-dimethylbutanamide;bis(2,2-dimethyl-N-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl]butanamide);2,2-dimethyl-N-[(2-oxooxolan-3-yl)methyl]butanamide;2,2-dimethyl-N-[(5-oxooxolan-3-yl)methyl]butanamide;2,2-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methyl]butanamide;2,2-dimethyl-N-pentanoylbutanamide;2,2-dimethyl-N-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-1-yl)methyl]butanamide;N-[(2-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl]-2,2-dimethylbutanamide;methyl 9-[(2,2-dimethylbutanoylamino)methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate?

N-(1-adamantylmethyl)-2,2-dimethylbutanamide;bis(2,2-dimethyl-N-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl]butanamide);2,2-dimethyl-N-[(2-oxooxolan-3-yl)methyl]butanamide;2,2-dimethyl-N-[(5-oxooxolan-3-yl)methyl]butanamide;2,2-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methyl]butanamide;2,2-dimethyl-N-pentanoylbutanamide;2,2-dimethyl-N-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-1-yl)methyl]butanamide;N-[(2-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl]-2,2-dimethylbutanamide;methyl 9-[(2,2-dimethylbutanoylamino)methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate has a molecular weight of 2610.38 g/mol, XLogP of 20.55, 42 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-adamantylmethyl)-2,2-dimethylbutanamide;bis(2,2-dimethyl-N-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl]butanamide);2,2-dimethyl-N-[(2-oxooxolan-3-yl)methyl]butanamide;2,2-dimethyl-N-[(5-oxooxolan-3-yl)methyl]butanamide;2,2-dimethyl-N-[(2,3,4,5,6-pentafluorophenyl)methyl]butanamide;2,2-dimethyl-N-pentanoylbutanamide;2,2-dimethyl-N-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptan-1-yl)methyl]butanamide;N-[(2-isocyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl]-2,2-dimethylbutanamide;methyl 9-[(2,2-dimethylbutanoylamino)methyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate is sourced from PubChem (CID 160759729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).