2-methyl-4-(2-methylaziridin-1-yl)-4-oxobutanoic acid

C8H13NO3 — CID 163839311

IUPAC2-methyl-4-(2-methylaziridin-1-yl)-4-oxobutanoic acid
SMILESCC(CC(=O)N1CC1C)C(=O)O
InChIInChI=1S/C8H13NO3/c1-5(8(11)12)3-7(10)9-4-6(9)2/h5-6H,3-4H2,1-2H3,(H,11,12)
InChIKeyOKMVMXXPPHPRCP-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.33
Rot. Bonds3

About 2-methyl-4-(2-methylaziridin-1-yl)-4-oxobutanoic acid

2-methyl-4-(2-methylaziridin-1-yl)-4-oxobutanoic acid (PubChem CID 163839311) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 2-methyl-4-(2-methylaziridin-1-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-methyl-4-(2-methylaziridin-1-yl)-4-oxobutanoic acid
PubChem CID163839311
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name2-methyl-4-(2-methylaziridin-1-yl)-4-oxobutanoic acid
SMILESCC(CC(=O)N1CC1C)C(=O)O
InChIInChI=1S/C8H13NO3/c1-5(8(11)12)3-7(10)9-4-6(9)2/h5-6H,3-4H2,1-2H3,(H,11,12)
InChIKeyOKMVMXXPPHPRCP-UHFFFAOYSA-N
XLogP0.33
TPSA57.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methyl-4-oxobutanoic acid
CID 141181267
1-[(2S,5R)-2,5-dimethylpiperidin-1-yl]-3-methylbutan-1-one
CID 118357209
2-chloro-1-(2-methylaziridin-1-yl)ethanone
CID 21490095
2,6-dimethyl-4-oxoheptanedioic acid
CID 19810818
(2S)-2-methyl-3-[(2S)-2-methylpiperidin-1-yl]propanoic acid
CID 98191086
(2S)-2-methyl-4-oxopentanoic acid
CID 10942448
calcium;hydride;2-methylpentanedioic acid
CID 173414295
4-amino-1-(2,5-dimethylmorpholin-4-yl)-3-methylbutan-1-one
CID 81071477
1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-3-methylbutan-1-one
CID 81211802
2-methyl-3-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]propanoic acid
CID 114538694
2-methyl-3-(3-methylpyrrolidin-1-yl)propanoic acid
CID 61225596
3,4-dimethyl-1-(2-methylpiperazin-1-yl)pentan-1-one
CID 119473625

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-methylaziridin-1-yl)-4-oxobutanoic acid?
The IUPAC name of 2-methyl-4-(2-methylaziridin-1-yl)-4-oxobutanoic acid (CID 163839311) is 2-methyl-4-(2-methylaziridin-1-yl)-4-oxobutanoic acid.
What is the SMILES notation for 2-methyl-4-(2-methylaziridin-1-yl)-4-oxobutanoic acid?
The canonical SMILES for 2-methyl-4-(2-methylaziridin-1-yl)-4-oxobutanoic acid is CC(CC(=O)N1CC1C)C(=O)O.
What is the InChIKey of 2-methyl-4-(2-methylaziridin-1-yl)-4-oxobutanoic acid?
The InChIKey is OKMVMXXPPHPRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-5(8(11)12)3-7(10)9-4-6(9)2/h5-6H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 2-methyl-4-(2-methylaziridin-1-yl)-4-oxobutanoic acid?
2-methyl-4-(2-methylaziridin-1-yl)-4-oxobutanoic acid has a molecular weight of 171.20 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-methylaziridin-1-yl)-4-oxobutanoic acid is sourced from PubChem (CID 163839311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).