2,2-dimethyl-4-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]-4-oxobutanoic acid

C16H30N2O3 — CID 65302720

IUPAC2,2-dimethyl-4-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]-4-oxobutanoic acid
SMILESCC(C)N(C)CC1CCN(C(=O)CC(C)(C)C(=O)O)CC1
InChIInChI=1S/C16H30N2O3/c1-12(2)17(5)11-13-6-8-18(9-7-13)14(19)10-16(3,4)15(20)21/h12-13H,6-11H2,1-5H3,(H,20,21)
InChIKeyOUIBMGDWECLJIA-UHFFFAOYSA-N
MW298.43 g/mol
LogP2.07
Rot. Bonds6

About 2,2-dimethyl-4-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]-4-oxobutanoic acid

2,2-dimethyl-4-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]-4-oxobutanoic acid (PubChem CID 65302720) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is 2,2-dimethyl-4-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]-4-oxobutanoic acid
PubChem CID65302720
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Name2,2-dimethyl-4-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]-4-oxobutanoic acid
SMILESCC(C)N(C)CC1CCN(C(=O)CC(C)(C)C(=O)O)CC1
InChIInChI=1S/C16H30N2O3/c1-12(2)17(5)11-13-6-8-18(9-7-13)14(19)10-16(3,4)15(20)21/h12-13H,6-11H2,1-5H3,(H,20,21)
InChIKeyOUIBMGDWECLJIA-UHFFFAOYSA-N
XLogP2.07
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]-3-oxopropanoic acid
CID 62229912
5-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]-5-oxopentanoic acid
CID 60950485
1-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]-2-(2,2,2-trifluoroethylamino)ethanone
CID 78958133
2-ethoxy-1-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]ethanone
CID 61242500
4-amino-3-methyl-1-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]butan-1-one
CID 81087005
1-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]-2-piperazin-1-ylethanone
CID 60953267
5-[4-[(dimethylamino)methyl]piperidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 62935265
4-(4-methoxypiperidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 65297955
2,2-dimethyl-4-[4-(2-methylpropanoyl)piperazin-1-yl]-4-oxobutanoic acid
CID 65302612
4-(4-methoxycarbonylpiperidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 65297455
4-(3-tert-butylpyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 113417042
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 2,2-dimethyl-4-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 2,2-dimethyl-4-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]-4-oxobutanoic acid (CID 65302720) is 2,2-dimethyl-4-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 2,2-dimethyl-4-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]-4-oxobutanoic acid is CC(C)N(C)CC1CCN(C(=O)CC(C)(C)C(=O)O)CC1.
What is the InChIKey of 2,2-dimethyl-4-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]-4-oxobutanoic acid?
The InChIKey is OUIBMGDWECLJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-12(2)17(5)11-13-6-8-18(9-7-13)14(19)10-16(3,4)15(20)21/h12-13H,6-11H2,1-5H3,(H,20,21).
What are the key properties of 2,2-dimethyl-4-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]-4-oxobutanoic acid?
2,2-dimethyl-4-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]-4-oxobutanoic acid has a molecular weight of 298.43 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 65302720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).