methyl 2-(4-methoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate

C11H19NO4 — CID 102021668

IUPACmethyl 2-(4-methoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate
SMILESCOC(=O)CC(C)C1CCCN1C(=O)OC
InChIInChI=1S/C11H19NO4/c1-8(7-10(13)15-2)9-5-4-6-12(9)11(14)16-3/h8-9H,4-7H2,1-3H3
InChIKeyYRXAIZGALUSUTM-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.42
Rot. Bonds3

About methyl 2-(4-methoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate

methyl 2-(4-methoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate (PubChem CID 102021668) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is methyl 2-(4-methoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-methoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate
PubChem CID102021668
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Namemethyl 2-(4-methoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate
SMILESCOC(=O)CC(C)C1CCCN1C(=O)OC
InChIInChI=1S/C11H19NO4/c1-8(7-10(13)15-2)9-5-4-6-12(9)11(14)16-3/h8-9H,4-7H2,1-3H3
InChIKeyYRXAIZGALUSUTM-UHFFFAOYSA-N
XLogP1.42
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(5-methoxy-1,5-dioxopentan-2-yl)pyrrolidine-1-carboxylate
CID 131862823
methyl 4-oxo-4-(2-propan-2-ylpyrrolidin-1-yl)butanoate
CID 76708874
methyl (3S)-4,4-dimethyl-3-[(2S)-2-propan-2-ylpyrrolidine-1-carbonyl]pentanoate
CID 58226565
methyl 3-(1-methylazepan-4-yl)butanoate
CID 175612664
methyl 2-(2-amino-1-hydroxyethyl)piperidine-1-carboxylate
CID 83881158
methyl 3-[(2S)-1-(3-methylpiperidin-4-yl)pyrrolidin-2-yl]butanoate
CID 134324864
methyl 3-(methylamino)-2-propan-2-ylpiperidine-1-carboxylate
CID 112710590
[(2S)-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate
CID 145029802
methyl 2-(propan-2-ylcarbamoyl)pyrrolidine-1-carboxylate;molecular hydrogen
CID 169160570
bis(methyl 3-cyclopentylbutanoate);bis(methyl 3-cyclopentyl-3-hydroxypropanoate)
CID 162293846
methyl 2-(1-phenylprop-2-enyl)pyrrolidine-1-carboxylate
CID 86090306
methyl 2-(1,3-dioxo-1-phenylbutan-2-yl)pyrrolidine-1-carboxylate
CID 86230438

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of methyl 2-(4-methoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate (CID 102021668) is methyl 2-(4-methoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 2-(4-methoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for methyl 2-(4-methoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate is COC(=O)CC(C)C1CCCN1C(=O)OC.
What is the InChIKey of methyl 2-(4-methoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is YRXAIZGALUSUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-8(7-10(13)15-2)9-5-4-6-12(9)11(14)16-3/h8-9H,4-7H2,1-3H3.
What are the key properties of methyl 2-(4-methoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate?
methyl 2-(4-methoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 229.28 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methoxy-4-oxobutan-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 102021668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).