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

C18H30N2O14 — CID 57351368

IUPACbis(2,3-dihydroxybutanedioic acid);3-[(2S)-1-methylpyrrolidin-2-yl]pyridine;dihydrate
SMILESCN1CCC[C@H]1c1cccnc1.O.O.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C10H14N2.2C4H6O6.2H2O/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);2*1H2/t10-;;;;/m0..../s1
InChIKeyLDMPZNTVIGIREC-CZEDPBFNSA-N
MW498.44 g/mol
LogP-4.05
Rot. Bonds7

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

bis(2,3-dihydroxybutanedioic acid);3-[(2S)-1-methylpyrrolidin-2-yl]pyridine;dihydrate (PubChem CID 57351368) has the molecular formula C18H30N2O14 and a molecular weight of 498.44 g/mol. Its IUPAC name is bis(2,3-dihydroxybutanedioic acid);3-[(2S)-1-methylpyrrolidin-2-yl]pyridine;dihydrate.

Molecular Properties

Compound Namebis(2,3-dihydroxybutanedioic acid);3-[(2S)-1-methylpyrrolidin-2-yl]pyridine;dihydrate
PubChem CID57351368
Molecular FormulaC18H30N2O14
Molecular Weight498.44 g/mol
Exact Mass498.17
IUPAC Namebis(2,3-dihydroxybutanedioic acid);3-[(2S)-1-methylpyrrolidin-2-yl]pyridine;dihydrate
SMILESCN1CCC[C@H]1c1cccnc1.O.O.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C10H14N2.2C4H6O6.2H2O/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);2*1H2/t10-;;;;/m0..../s1
InChIKeyLDMPZNTVIGIREC-CZEDPBFNSA-N
XLogP-4.05
TPSA309.25 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.44
LogP ≤ 5-4.05
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of bis(2,3-dihydroxybutanedioic acid);3-[(2S)-1-methylpyrrolidin-2-yl]pyridine;dihydrate?
The IUPAC name of bis(2,3-dihydroxybutanedioic acid);3-[(2S)-1-methylpyrrolidin-2-yl]pyridine;dihydrate (CID 57351368) is bis(2,3-dihydroxybutanedioic acid);3-[(2S)-1-methylpyrrolidin-2-yl]pyridine;dihydrate.
What is the SMILES notation for bis(2,3-dihydroxybutanedioic acid);3-[(2S)-1-methylpyrrolidin-2-yl]pyridine;dihydrate?
The canonical SMILES for bis(2,3-dihydroxybutanedioic acid);3-[(2S)-1-methylpyrrolidin-2-yl]pyridine;dihydrate is CN1CCC[C@H]1c1cccnc1.O.O.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of bis(2,3-dihydroxybutanedioic acid);3-[(2S)-1-methylpyrrolidin-2-yl]pyridine;dihydrate?
The InChIKey is LDMPZNTVIGIREC-CZEDPBFNSA-N. The full InChI is InChI=1S/C10H14N2.2C4H6O6.2H2O/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);2*1H2/t10-;;;;/m0..../s1.
What are the key properties of bis(2,3-dihydroxybutanedioic acid);3-[(2S)-1-methylpyrrolidin-2-yl]pyridine;dihydrate?
bis(2,3-dihydroxybutanedioic acid);3-[(2S)-1-methylpyrrolidin-2-yl]pyridine;dihydrate has a molecular weight of 498.44 g/mol, XLogP of -4.05, 7 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3-dihydroxybutanedioic acid);3-[(2S)-1-methylpyrrolidin-2-yl]pyridine;dihydrate is sourced from PubChem (CID 57351368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).