4-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

C14H25NO4 — CID 64569235

IUPAC4-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCOCC1CCN(C(=O)CC(C)(C(=O)O)C(C)C)C1
InChIInChI=1S/C14H25NO4/c1-10(2)14(3,13(17)18)7-12(16)15-6-5-11(8-15)9-19-4/h10-11H,5-9H2,1-4H3,(H,17,18)
InChIKeyKXXYKOLMGNTXOJ-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.62
Rot. Bonds6

About 4-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

4-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 64569235) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name4-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID64569235
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Name4-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCOCC1CCN(C(=O)CC(C)(C(=O)O)C(C)C)C1
InChIInChI=1S/C14H25NO4/c1-10(2)14(3,13(17)18)7-12(16)15-6-5-11(8-15)9-19-4/h10-11H,5-9H2,1-4H3,(H,17,18)
InChIKeyKXXYKOLMGNTXOJ-UHFFFAOYSA-N
XLogP1.62
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-(4-methylpiperidin-1-yl)-4-oxo-2-propan-2-ylbutanoic acid
CID 43437317
4-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 129370989
tert-butyl (3S)-3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 86332594
2-bromo-1-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 114328777
2-methyl-4-oxo-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-2-propan-2-ylbutanoic acid
CID 82856116
2-amino-1-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 119322639
1-(3-aminopyrrolidin-1-yl)-3-methoxy-3-methylbutan-1-one
CID 103021399
3-amino-1-[3-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 64569299
3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 131747487
tert-butyl 3-(methoxymethyl)pyrrolidine-1-carboxylate;ethane;formic acid
CID 144976953
2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]-methylamino]acetic acid
CID 64597214
2-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]-propan-2-ylamino]acetic acid
CID 64598633

Frequently Asked Questions

What is the IUPAC name of 4-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 4-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (CID 64569235) is 4-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 4-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 4-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is COCC1CCN(C(=O)CC(C)(C(=O)O)C(C)C)C1.
What is the InChIKey of 4-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is KXXYKOLMGNTXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4/c1-10(2)14(3,13(17)18)7-12(16)15-6-5-11(8-15)9-19-4/h10-11H,5-9H2,1-4H3,(H,17,18).
What are the key properties of 4-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
4-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 271.36 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 64569235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).