2,3-dimethyl-4-[(1-methyl-6-oxopiperidin-3-yl)amino]-4-oxobutanoic acid

C12H20N2O4 — CID 103498588

IUPAC2,3-dimethyl-4-[(1-methyl-6-oxopiperidin-3-yl)amino]-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)NC1CCC(=O)N(C)C1
InChIInChI=1S/C12H20N2O4/c1-7(8(2)12(17)18)11(16)13-9-4-5-10(15)14(3)6-9/h7-9H,4-6H2,1-3H3,(H,13,16)(H,17,18)
InChIKeyJLMKXIBVNYPSST-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.08
Rot. Bonds4

About 2,3-dimethyl-4-[(1-methyl-6-oxopiperidin-3-yl)amino]-4-oxobutanoic acid

2,3-dimethyl-4-[(1-methyl-6-oxopiperidin-3-yl)amino]-4-oxobutanoic acid (PubChem CID 103498588) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 2,3-dimethyl-4-[(1-methyl-6-oxopiperidin-3-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[(1-methyl-6-oxopiperidin-3-yl)amino]-4-oxobutanoic acid
PubChem CID103498588
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name2,3-dimethyl-4-[(1-methyl-6-oxopiperidin-3-yl)amino]-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)NC1CCC(=O)N(C)C1
InChIInChI=1S/C12H20N2O4/c1-7(8(2)12(17)18)11(16)13-9-4-5-10(15)14(3)6-9/h7-9H,4-6H2,1-3H3,(H,13,16)(H,17,18)
InChIKeyJLMKXIBVNYPSST-UHFFFAOYSA-N
XLogP0.08
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-2-methyl-N-(1-methyl-6-oxopiperidin-3-yl)propanamide
CID 64667203
2-cyano-N-(1-methyl-6-oxopiperidin-3-yl)propanamide
CID 64669418
(2S,3R)-3-hydroxy-2-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]butanoic acid
CID 104966339
2-methyl-3-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]propanoic acid
CID 64669836
3-methyl-2-[(1-methyl-6-oxopiperidin-3-yl)amino]butanoic acid
CID 103253002
2-cyano-3-methyl-N-(1-methyl-6-oxopiperidin-3-yl)butanamide
CID 64669823
5-amino-2-methyl-N-(1-methyl-6-oxopiperidin-3-yl)pentanamide
CID 104685189
4-methyl-2-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]pentanoic acid
CID 64670249
3-methyl-2-[[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]methyl]butanoic acid
CID 65224311
(2R)-3,3-dimethyl-2-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]butanoic acid
CID 103928096
(2S)-3,3-dimethyl-2-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]butanoic acid
CID 64668639
2-methyl-5-[(1-methyl-6-oxopiperidin-3-yl)carbamoylamino]pentanoic acid
CID 104686741

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[(1-methyl-6-oxopiperidin-3-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 2,3-dimethyl-4-[(1-methyl-6-oxopiperidin-3-yl)amino]-4-oxobutanoic acid (CID 103498588) is 2,3-dimethyl-4-[(1-methyl-6-oxopiperidin-3-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[(1-methyl-6-oxopiperidin-3-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 2,3-dimethyl-4-[(1-methyl-6-oxopiperidin-3-yl)amino]-4-oxobutanoic acid is CC(C(=O)O)C(C)C(=O)NC1CCC(=O)N(C)C1.
What is the InChIKey of 2,3-dimethyl-4-[(1-methyl-6-oxopiperidin-3-yl)amino]-4-oxobutanoic acid?
The InChIKey is JLMKXIBVNYPSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-7(8(2)12(17)18)11(16)13-9-4-5-10(15)14(3)6-9/h7-9H,4-6H2,1-3H3,(H,13,16)(H,17,18).
What are the key properties of 2,3-dimethyl-4-[(1-methyl-6-oxopiperidin-3-yl)amino]-4-oxobutanoic acid?
2,3-dimethyl-4-[(1-methyl-6-oxopiperidin-3-yl)amino]-4-oxobutanoic acid has a molecular weight of 256.30 g/mol, XLogP of 0.08, 4 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-methyl-6-oxopiperidin-3-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 103498588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).