bis((2R,3R)-2,3-dihydroxybutanedioic acid);3-[(2R)-1-methylpyrrolidin-2-yl]pyridine

C18H26N2O12 — CID 3039667

IUPACbis((2R,3R)-2,3-dihydroxybutanedioic acid);3-[(2R)-1-methylpyrrolidin-2-yl]pyridine
SMILESCN1CCC[C@@H]1c1cccnc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C10H14N2.2C4H6O6/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;2*5-1(3(7)8)2(6)4(9)10/h2,4,6,8,10H,3,5,7H2,1H3;2*1-2,5-6H,(H,7,8)(H,9,10)/t10-;2*1-,2-/m111/s1
InChIKeyRFEJUZJILGIRHQ-VGHAOCGRSA-N
MW462.41 g/mol
LogP-2.40
Rot. Bonds7

About bis((2R,3R)-2,3-dihydroxybutanedioic acid);3-[(2R)-1-methylpyrrolidin-2-yl]pyridine

bis((2R,3R)-2,3-dihydroxybutanedioic acid);3-[(2R)-1-methylpyrrolidin-2-yl]pyridine (PubChem CID 3039667) has the molecular formula C18H26N2O12 and a molecular weight of 462.41 g/mol. Its IUPAC name is bis((2R,3R)-2,3-dihydroxybutanedioic acid);3-[(2R)-1-methylpyrrolidin-2-yl]pyridine.

Molecular Properties

Compound Namebis((2R,3R)-2,3-dihydroxybutanedioic acid);3-[(2R)-1-methylpyrrolidin-2-yl]pyridine
PubChem CID3039667
Molecular FormulaC18H26N2O12
Molecular Weight462.41 g/mol
Exact Mass462.15
IUPAC Namebis((2R,3R)-2,3-dihydroxybutanedioic acid);3-[(2R)-1-methylpyrrolidin-2-yl]pyridine
SMILESCN1CCC[C@@H]1c1cccnc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C10H14N2.2C4H6O6/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;2*5-1(3(7)8)2(6)4(9)10/h2,4,6,8,10H,3,5,7H2,1H3;2*1-2,5-6H,(H,7,8)(H,9,10)/t10-;2*1-,2-/m111/s1
InChIKeyRFEJUZJILGIRHQ-VGHAOCGRSA-N
XLogP-2.40
TPSA246.25 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.41
LogP ≤ 5-2.40
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of bis((2R,3R)-2,3-dihydroxybutanedioic acid);3-[(2R)-1-methylpyrrolidin-2-yl]pyridine?
The IUPAC name of bis((2R,3R)-2,3-dihydroxybutanedioic acid);3-[(2R)-1-methylpyrrolidin-2-yl]pyridine (CID 3039667) is bis((2R,3R)-2,3-dihydroxybutanedioic acid);3-[(2R)-1-methylpyrrolidin-2-yl]pyridine.
What is the SMILES notation for bis((2R,3R)-2,3-dihydroxybutanedioic acid);3-[(2R)-1-methylpyrrolidin-2-yl]pyridine?
The canonical SMILES for bis((2R,3R)-2,3-dihydroxybutanedioic acid);3-[(2R)-1-methylpyrrolidin-2-yl]pyridine is CN1CCC[C@@H]1c1cccnc1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of bis((2R,3R)-2,3-dihydroxybutanedioic acid);3-[(2R)-1-methylpyrrolidin-2-yl]pyridine?
The InChIKey is RFEJUZJILGIRHQ-VGHAOCGRSA-N. The full InChI is InChI=1S/C10H14N2.2C4H6O6/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;2*5-1(3(7)8)2(6)4(9)10/h2,4,6,8,10H,3,5,7H2,1H3;2*1-2,5-6H,(H,7,8)(H,9,10)/t10-;2*1-,2-/m111/s1.
What are the key properties of bis((2R,3R)-2,3-dihydroxybutanedioic acid);3-[(2R)-1-methylpyrrolidin-2-yl]pyridine?
bis((2R,3R)-2,3-dihydroxybutanedioic acid);3-[(2R)-1-methylpyrrolidin-2-yl]pyridine has a molecular weight of 462.41 g/mol, XLogP of -2.40, 7 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2R,3R)-2,3-dihydroxybutanedioic acid);3-[(2R)-1-methylpyrrolidin-2-yl]pyridine is sourced from PubChem (CID 3039667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).