2,3-dimethyl-4-[(1-methylpiperidin-4-yl)methylamino]-4-oxobutanoic acid

C13H24N2O3 — CID 103498156

IUPAC2,3-dimethyl-4-[(1-methylpiperidin-4-yl)methylamino]-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)NCC1CCN(C)CC1
InChIInChI=1S/C13H24N2O3/c1-9(10(2)13(17)18)12(16)14-8-11-4-6-15(3)7-5-11/h9-11H,4-8H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyVOLPRSJMFNTWME-UHFFFAOYSA-N
MW256.35 g/mol
LogP0.80
Rot. Bonds5

About 2,3-dimethyl-4-[(1-methylpiperidin-4-yl)methylamino]-4-oxobutanoic acid

2,3-dimethyl-4-[(1-methylpiperidin-4-yl)methylamino]-4-oxobutanoic acid (PubChem CID 103498156) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 2,3-dimethyl-4-[(1-methylpiperidin-4-yl)methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[(1-methylpiperidin-4-yl)methylamino]-4-oxobutanoic acid
PubChem CID103498156
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name2,3-dimethyl-4-[(1-methylpiperidin-4-yl)methylamino]-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)NCC1CCN(C)CC1
InChIInChI=1S/C13H24N2O3/c1-9(10(2)13(17)18)12(16)14-8-11-4-6-15(3)7-5-11/h9-11H,4-8H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyVOLPRSJMFNTWME-UHFFFAOYSA-N
XLogP0.80
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[(1-methylpyrrolidin-3-yl)methyl]propanamide
CID 61146973
propan-2-yl N-[(1-methylpiperidin-4-yl)methyl]carbamate
CID 116655183
(2S)-2-amino-N-[(1-methylpiperidin-4-yl)methyl]butanamide;dihydrochloride
CID 119866906
2,3-dimethyl-4-[(4-methylmorpholin-2-yl)methylamino]-4-oxobutanoic acid
CID 103498729
4-(2-cyclopropylethylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 103498677
4-methyl-N-[(1-methylpiperidin-4-yl)methyl]pent-2-ynamide
CID 146386682
(2R)-2-amino-N-[(1-propylpiperidin-4-yl)methyl]propanamide
CID 119861450
ethane;4-methyl-N-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carboxamide
CID 144702610
1-(hydroxymethyl)-N-[(1-methylpiperidin-4-yl)methyl]cyclopropane-1-carboxamide
CID 115182298
2-amino-3-[(1-methylpiperidin-4-yl)methylamino]propanoic acid
CID 64583444
1-[(1-methylpiperidin-4-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 55035174
1-(1-methylpiperidin-4-yl)-N-[(1-methylpiperidin-4-yl)methyl]methanamine
CID 62657369

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[(1-methylpiperidin-4-yl)methylamino]-4-oxobutanoic acid?
The IUPAC name of 2,3-dimethyl-4-[(1-methylpiperidin-4-yl)methylamino]-4-oxobutanoic acid (CID 103498156) is 2,3-dimethyl-4-[(1-methylpiperidin-4-yl)methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[(1-methylpiperidin-4-yl)methylamino]-4-oxobutanoic acid?
The canonical SMILES for 2,3-dimethyl-4-[(1-methylpiperidin-4-yl)methylamino]-4-oxobutanoic acid is CC(C(=O)O)C(C)C(=O)NCC1CCN(C)CC1.
What is the InChIKey of 2,3-dimethyl-4-[(1-methylpiperidin-4-yl)methylamino]-4-oxobutanoic acid?
The InChIKey is VOLPRSJMFNTWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-9(10(2)13(17)18)12(16)14-8-11-4-6-15(3)7-5-11/h9-11H,4-8H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 2,3-dimethyl-4-[(1-methylpiperidin-4-yl)methylamino]-4-oxobutanoic acid?
2,3-dimethyl-4-[(1-methylpiperidin-4-yl)methylamino]-4-oxobutanoic acid has a molecular weight of 256.35 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[(1-methylpiperidin-4-yl)methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 103498156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).