4-(3-methoxypyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid

C11H19NO4 — CID 103531279

IUPAC4-(3-methoxypyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid
SMILESCOC1CCN(C(=O)CC(C)(C)C(=O)O)C1
InChIInChI=1S/C11H19NO4/c1-11(2,10(14)15)6-9(13)12-5-4-8(7-12)16-3/h8H,4-7H2,1-3H3,(H,14,15)
InChIKeyTYAXMIUSNUFDIR-UHFFFAOYSA-N
MW229.28 g/mol
LogP0.73
Rot. Bonds4

About 4-(3-methoxypyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid

4-(3-methoxypyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 103531279) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 4-(3-methoxypyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-methoxypyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid
PubChem CID103531279
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name4-(3-methoxypyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid
SMILESCOC1CCN(C(=O)CC(C)(C)C(=O)O)C1
InChIInChI=1S/C11H19NO4/c1-11(2,10(14)15)6-9(13)12-5-4-8(7-12)16-3/h8H,4-7H2,1-3H3,(H,14,15)
InChIKeyTYAXMIUSNUFDIR-UHFFFAOYSA-N
XLogP0.73
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-methoxypiperidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 65297955
2-amino-1-(3-methoxypyrrolidin-1-yl)ethanone
CID 66564445
4-(3-methoxypyrrolidin-1-yl)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 103531272
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-chloro-1-(3-methoxypyrrolidin-1-yl)ethanone
CID 66564435
2,2-dimethyl-4-oxo-4-(3-propoxypiperidin-1-yl)butanoic acid
CID 65299943
1-(3-methoxypyrrolidin-1-yl)pentane-1,4-dione
CID 103533267
1-(3-methoxypyrrolidin-1-yl)-2-(methylamino)ethanone
CID 83628524
1-(3-methoxyazetidin-1-yl)-3,3-dimethylbutan-1-one
CID 118084446
2-amino-1-(3-methoxypiperidin-1-yl)ethanone
CID 66564450
1-(3-methoxypyrrolidin-1-yl)ethanone
CID 19039602

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(3-methoxypyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid (CID 103531279) is 4-(3-methoxypyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-methoxypyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(3-methoxypyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid is COC1CCN(C(=O)CC(C)(C)C(=O)O)C1.
What is the InChIKey of 4-(3-methoxypyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is TYAXMIUSNUFDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-11(2,10(14)15)6-9(13)12-5-4-8(7-12)16-3/h8H,4-7H2,1-3H3,(H,14,15).
What are the key properties of 4-(3-methoxypyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid?
4-(3-methoxypyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 229.28 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 103531279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).