4-[2-adamantyl(methyl)amino]-2,2-dimethyl-4-oxobutanoic acid

C17H27NO3 — CID 65302518

IUPAC4-[2-adamantyl(methyl)amino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCN(C(=O)CC(C)(C)C(=O)O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H27NO3/c1-17(2,16(20)21)9-14(19)18(3)15-12-5-10-4-11(7-12)8-13(15)6-10/h10-13,15H,4-9H2,1-3H3,(H,20,21)
InChIKeyZTWHDOIBLMJFSG-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.77
Rot. Bonds4

About 4-[2-adamantyl(methyl)amino]-2,2-dimethyl-4-oxobutanoic acid

4-[2-adamantyl(methyl)amino]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 65302518) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 4-[2-adamantyl(methyl)amino]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-adamantyl(methyl)amino]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID65302518
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name4-[2-adamantyl(methyl)amino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCN(C(=O)CC(C)(C)C(=O)O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H27NO3/c1-17(2,16(20)21)9-14(19)18(3)15-12-5-10-4-11(7-12)8-13(15)6-10/h10-13,15H,4-9H2,1-3H3,(H,20,21)
InChIKeyZTWHDOIBLMJFSG-UHFFFAOYSA-N
XLogP2.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-adamantyl)-2-amino-N,2-dimethylpropanamide
CID 61266019
N-(2-adamantyl)-2-(2-aminoethoxy)-N-methylacetamide
CID 79473762
2,2-dimethyl-4-[methyl-(1-methylpiperidin-4-yl)amino]-4-oxobutanoic acid
CID 65297852
N-(2-adamantyl)-3-amino-N,2,2,3-tetramethylbutanamide
CID 65269663
4-[cyclobutylmethyl(methyl)amino]-2,2-dimethyl-4-oxobutanoic acid
CID 65300106
N-(2-adamantyl)-N,2-dimethylpropanamide
CID 60751626
4-[2-cyclohexylethyl(methyl)amino]-2,2-dimethyl-4-oxobutanoic acid
CID 115165295
4-[methoxy(methyl)amino]-2,2-dimethyl-4-oxobutanoic acid
CID 65302588
N-(2-adamantyl)-3-amino-N,2-dimethylpropanamide
CID 62670869
N-(2-adamantyl)-2-bromo-N-methylbutanamide
CID 55126314
4-[3-(dimethylamino)propyl-methylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65299719
2,2-dimethyl-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-4-oxobutanoic acid
CID 65300009

Frequently Asked Questions

What is the IUPAC name of 4-[2-adamantyl(methyl)amino]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[2-adamantyl(methyl)amino]-2,2-dimethyl-4-oxobutanoic acid (CID 65302518) is 4-[2-adamantyl(methyl)amino]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-adamantyl(methyl)amino]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[2-adamantyl(methyl)amino]-2,2-dimethyl-4-oxobutanoic acid is CN(C(=O)CC(C)(C)C(=O)O)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 4-[2-adamantyl(methyl)amino]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is ZTWHDOIBLMJFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-17(2,16(20)21)9-14(19)18(3)15-12-5-10-4-11(7-12)8-13(15)6-10/h10-13,15H,4-9H2,1-3H3,(H,20,21).
What are the key properties of 4-[2-adamantyl(methyl)amino]-2,2-dimethyl-4-oxobutanoic acid?
4-[2-adamantyl(methyl)amino]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 293.41 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-adamantyl(methyl)amino]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 65302518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).