2,3-dihydroxybutanedioic acid;3-(1-methylpyrrolidin-2-yl)pyridine;4-oxopentanoic acid

C19H28N2O9 — CID 66766245

IUPAC2,3-dihydroxybutanedioic acid;3-(1-methylpyrrolidin-2-yl)pyridine;4-oxopentanoic acid
SMILESCC(=O)CCC(=O)O.CN1CCCC1c1cccnc1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C10H14N2.C5H8O3.C4H6O6/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;1-4(6)2-3-5(7)8;5-1(3(7)8)2(6)4(9)10/h2,4,6,8,10H,3,5,7H2,1H3;2-3H2,1H3,(H,7,8);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyGEKQCYSAWYMSLS-UHFFFAOYSA-N
MW428.44 g/mol
LogP0.17
Rot. Bonds7

About 2,3-dihydroxybutanedioic acid;3-(1-methylpyrrolidin-2-yl)pyridine;4-oxopentanoic acid

2,3-dihydroxybutanedioic acid;3-(1-methylpyrrolidin-2-yl)pyridine;4-oxopentanoic acid (PubChem CID 66766245) has the molecular formula C19H28N2O9 and a molecular weight of 428.44 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;3-(1-methylpyrrolidin-2-yl)pyridine;4-oxopentanoic acid.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;3-(1-methylpyrrolidin-2-yl)pyridine;4-oxopentanoic acid
PubChem CID66766245
Molecular FormulaC19H28N2O9
Molecular Weight428.44 g/mol
Exact Mass428.18
IUPAC Name2,3-dihydroxybutanedioic acid;3-(1-methylpyrrolidin-2-yl)pyridine;4-oxopentanoic acid
SMILESCC(=O)CCC(=O)O.CN1CCCC1c1cccnc1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C10H14N2.C5H8O3.C4H6O6/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;1-4(6)2-3-5(7)8;5-1(3(7)8)2(6)4(9)10/h2,4,6,8,10H,3,5,7H2,1H3;2-3H2,1H3,(H,7,8);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyGEKQCYSAWYMSLS-UHFFFAOYSA-N
XLogP0.17
TPSA185.56 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 50.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

2,3-dihydroxybutanedioic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
CID 6708476
hexanedioic acid;bis(3-(1-methylpyrrolidin-2-yl)pyridine)
CID 137374704
4-methoxy-4-oxobutanoic acid;3-(1-methylpyrrolidin-2-yl)pyridine
CID 174471430
3-(1-methylpyrrolidin-2-yl)pyridine;oxalic acid
CID 159143425
carbonic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
CID 175253696
carbamic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
CID 174664088
3-[(2S)-1-methylpyrrolidin-2-yl]pyridine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 155345196
dodecanoic acid;3-(1-methylpyrrolidin-2-yl)pyridine
CID 51042709
(2S)-2-aminobutanedioic acid;3-(1-methylpyrrolidin-2-yl)pyridine
CID 51039475
3-[(2S)-1-methylpyrrolidin-2-yl]pyridine;tetradecanoic acid
CID 67864533
methanol;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
CID 174330723
hydron;bis(3-(1-methylpyrrolidin-2-yl)pyridine)
CID 158783488

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;3-(1-methylpyrrolidin-2-yl)pyridine;4-oxopentanoic acid?
The IUPAC name of 2,3-dihydroxybutanedioic acid;3-(1-methylpyrrolidin-2-yl)pyridine;4-oxopentanoic acid (CID 66766245) is 2,3-dihydroxybutanedioic acid;3-(1-methylpyrrolidin-2-yl)pyridine;4-oxopentanoic acid.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;3-(1-methylpyrrolidin-2-yl)pyridine;4-oxopentanoic acid?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;3-(1-methylpyrrolidin-2-yl)pyridine;4-oxopentanoic acid is CC(=O)CCC(=O)O.CN1CCCC1c1cccnc1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;3-(1-methylpyrrolidin-2-yl)pyridine;4-oxopentanoic acid?
The InChIKey is GEKQCYSAWYMSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2.C5H8O3.C4H6O6/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;1-4(6)2-3-5(7)8;5-1(3(7)8)2(6)4(9)10/h2,4,6,8,10H,3,5,7H2,1H3;2-3H2,1H3,(H,7,8);1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2,3-dihydroxybutanedioic acid;3-(1-methylpyrrolidin-2-yl)pyridine;4-oxopentanoic acid?
2,3-dihydroxybutanedioic acid;3-(1-methylpyrrolidin-2-yl)pyridine;4-oxopentanoic acid has a molecular weight of 428.44 g/mol, XLogP of 0.17, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;3-(1-methylpyrrolidin-2-yl)pyridine;4-oxopentanoic acid is sourced from PubChem (CID 66766245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).