4-methoxy-4-oxobutanoic acid;3-(1-methylpyrrolidin-2-yl)pyridine

C15H22N2O4 — CID 174471430

IUPAC4-methoxy-4-oxobutanoic acid;3-(1-methylpyrrolidin-2-yl)pyridine
SMILESCN1CCCC1c1cccnc1.COC(=O)CCC(=O)O
InChIInChI=1S/C10H14N2.C5H8O4/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;1-9-5(8)3-2-4(6)7/h2,4,6,8,10H,3,5,7H2,1H3;2-3H2,1H3,(H,6,7)
InChIKeyQYAIPQKSGALEIJ-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.87
Rot. Bonds4

About 4-methoxy-4-oxobutanoic acid;3-(1-methylpyrrolidin-2-yl)pyridine

4-methoxy-4-oxobutanoic acid;3-(1-methylpyrrolidin-2-yl)pyridine (PubChem CID 174471430) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 4-methoxy-4-oxobutanoic acid;3-(1-methylpyrrolidin-2-yl)pyridine.

Molecular Properties

Compound Name4-methoxy-4-oxobutanoic acid;3-(1-methylpyrrolidin-2-yl)pyridine
PubChem CID174471430
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name4-methoxy-4-oxobutanoic acid;3-(1-methylpyrrolidin-2-yl)pyridine
SMILESCN1CCCC1c1cccnc1.COC(=O)CCC(=O)O
InChIInChI=1S/C10H14N2.C5H8O4/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;1-9-5(8)3-2-4(6)7/h2,4,6,8,10H,3,5,7H2,1H3;2-3H2,1H3,(H,6,7)
InChIKeyQYAIPQKSGALEIJ-UHFFFAOYSA-N
XLogP1.87
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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2,3-dihydroxybutanedioic acid;3-(1-methylpyrrolidin-2-yl)pyridine;4-oxopentanoic acid
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methanol;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
CID 174330723
3-(1-methyl(115N)azolidin-2-yl)pyridine
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hydron;bis(3-(1-methylpyrrolidin-2-yl)pyridine)
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bis((E)-but-2-enedioic acid);bis(3-(1-methylpyrrolidin-2-yl)pyridine)
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3-(1-methylpyrrolidin-2-yl)pyridine;propane
CID 91386217

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-4-oxobutanoic acid;3-(1-methylpyrrolidin-2-yl)pyridine?
The IUPAC name of 4-methoxy-4-oxobutanoic acid;3-(1-methylpyrrolidin-2-yl)pyridine (CID 174471430) is 4-methoxy-4-oxobutanoic acid;3-(1-methylpyrrolidin-2-yl)pyridine.
What is the SMILES notation for 4-methoxy-4-oxobutanoic acid;3-(1-methylpyrrolidin-2-yl)pyridine?
The canonical SMILES for 4-methoxy-4-oxobutanoic acid;3-(1-methylpyrrolidin-2-yl)pyridine is CN1CCCC1c1cccnc1.COC(=O)CCC(=O)O.
What is the InChIKey of 4-methoxy-4-oxobutanoic acid;3-(1-methylpyrrolidin-2-yl)pyridine?
The InChIKey is QYAIPQKSGALEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2.C5H8O4/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;1-9-5(8)3-2-4(6)7/h2,4,6,8,10H,3,5,7H2,1H3;2-3H2,1H3,(H,6,7).
What are the key properties of 4-methoxy-4-oxobutanoic acid;3-(1-methylpyrrolidin-2-yl)pyridine?
4-methoxy-4-oxobutanoic acid;3-(1-methylpyrrolidin-2-yl)pyridine has a molecular weight of 294.35 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-4-oxobutanoic acid;3-(1-methylpyrrolidin-2-yl)pyridine is sourced from PubChem (CID 174471430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).