3-methyl-4-[(1-methylpiperidin-3-yl)methylamino]-4-oxobutanoic acid

C12H22N2O3 — CID 115164613

IUPAC3-methyl-4-[(1-methylpiperidin-3-yl)methylamino]-4-oxobutanoic acid
SMILESCC(CC(=O)O)C(=O)NCC1CCCN(C)C1
InChIInChI=1S/C12H22N2O3/c1-9(6-11(15)16)12(17)13-7-10-4-3-5-14(2)8-10/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyBOXQWDKYCMKOIT-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.56
Rot. Bonds5

About 3-methyl-4-[(1-methylpiperidin-3-yl)methylamino]-4-oxobutanoic acid

3-methyl-4-[(1-methylpiperidin-3-yl)methylamino]-4-oxobutanoic acid (PubChem CID 115164613) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 3-methyl-4-[(1-methylpiperidin-3-yl)methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-methyl-4-[(1-methylpiperidin-3-yl)methylamino]-4-oxobutanoic acid
PubChem CID115164613
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name3-methyl-4-[(1-methylpiperidin-3-yl)methylamino]-4-oxobutanoic acid
SMILESCC(CC(=O)O)C(=O)NCC1CCCN(C)C1
InChIInChI=1S/C12H22N2O3/c1-9(6-11(15)16)12(17)13-7-10-4-3-5-14(2)8-10/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyBOXQWDKYCMKOIT-UHFFFAOYSA-N
XLogP0.56
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-difluoro-N-[(1-methylpiperidin-3-yl)methyl]acetamide
CID 103515649
3-methoxy-2-[(1-methylpiperidin-3-yl)methylcarbamoylamino]propanoic acid
CID 81084966
(2S)-4-hydroxy-2-[(1-methylpiperidin-3-yl)methylcarbamoylamino]butanoic acid
CID 107827202
3-methyl-5-[(1-methylpyrrolidin-3-yl)methylamino]-5-oxopentanoic acid
CID 55155029
2-[1-[(1-methylpiperidin-3-yl)methylcarbamoyl]piperidin-4-yl]acetic acid
CID 79612545
(2S)-2-amino-N-[(1-methylpiperidin-3-yl)methyl]-2-phenylacetamide
CID 104897742
(2R)-2-amino-N-[(1-methylpiperidin-3-yl)methyl]-4-methylsulfanylbutanamide
CID 104908284
2-amino-4-methoxy-N-[(1-methylpiperidin-3-yl)methyl]butanamide
CID 62475604
(2S)-2-amino-N-[(1-methylpyrrolidin-3-yl)methyl]propanamide
CID 61146973
1-[(1-methylpiperidin-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 55035175
2-[(3R)-1-methylpiperidin-3-yl]acetic acid
CID 67245614
3-methyl-4-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]butanoic acid
CID 81070073

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(1-methylpiperidin-3-yl)methylamino]-4-oxobutanoic acid?
The IUPAC name of 3-methyl-4-[(1-methylpiperidin-3-yl)methylamino]-4-oxobutanoic acid (CID 115164613) is 3-methyl-4-[(1-methylpiperidin-3-yl)methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-methyl-4-[(1-methylpiperidin-3-yl)methylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-methyl-4-[(1-methylpiperidin-3-yl)methylamino]-4-oxobutanoic acid is CC(CC(=O)O)C(=O)NCC1CCCN(C)C1.
What is the InChIKey of 3-methyl-4-[(1-methylpiperidin-3-yl)methylamino]-4-oxobutanoic acid?
The InChIKey is BOXQWDKYCMKOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-9(6-11(15)16)12(17)13-7-10-4-3-5-14(2)8-10/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 3-methyl-4-[(1-methylpiperidin-3-yl)methylamino]-4-oxobutanoic acid?
3-methyl-4-[(1-methylpiperidin-3-yl)methylamino]-4-oxobutanoic acid has a molecular weight of 242.32 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(1-methylpiperidin-3-yl)methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 115164613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).