2,3-dihydroxybutanedioic acid;6-methoxy-2-methyl-3-[(1S)-3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]pyridine

C20H32N2O8 — CID 73348886

IUPAC2,3-dihydroxybutanedioic acid;6-methoxy-2-methyl-3-[(1S)-3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]pyridine
SMILESCOc1ccc(O[C@@H](CC(C)C)[C@H]2CCNC2)c(C)n1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C16H26N2O2.C4H6O6/c1-11(2)9-15(13-7-8-17-10-13)20-14-5-6-16(19-4)18-12(14)3;5-1(3(7)8)2(6)4(9)10/h5-6,11,13,15,17H,7-10H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)/t13-,15-;/m0./s1
InChIKeyLTFSJEXVJFCDEL-SLHAJLBXSA-N
MW428.48 g/mol
LogP0.68
Rot. Bonds9

About 2,3-dihydroxybutanedioic acid;6-methoxy-2-methyl-3-[(1S)-3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]pyridine

2,3-dihydroxybutanedioic acid;6-methoxy-2-methyl-3-[(1S)-3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]pyridine (PubChem CID 73348886) has the molecular formula C20H32N2O8 and a molecular weight of 428.48 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;6-methoxy-2-methyl-3-[(1S)-3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]pyridine.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;6-methoxy-2-methyl-3-[(1S)-3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]pyridine
PubChem CID73348886
Molecular FormulaC20H32N2O8
Molecular Weight428.48 g/mol
Exact Mass428.22
IUPAC Name2,3-dihydroxybutanedioic acid;6-methoxy-2-methyl-3-[(1S)-3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]pyridine
SMILESCOc1ccc(O[C@@H](CC(C)C)[C@H]2CCNC2)c(C)n1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C16H26N2O2.C4H6O6/c1-11(2)9-15(13-7-8-17-10-13)20-14-5-6-16(19-4)18-12(14)3;5-1(3(7)8)2(6)4(9)10/h5-6,11,13,15,17H,7-10H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)/t13-,15-;/m0./s1
InChIKeyLTFSJEXVJFCDEL-SLHAJLBXSA-N
XLogP0.68
TPSA158.44 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 50.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;6-methoxy-2-methyl-3-[(1S)-3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]pyridine?
The IUPAC name of 2,3-dihydroxybutanedioic acid;6-methoxy-2-methyl-3-[(1S)-3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]pyridine (CID 73348886) is 2,3-dihydroxybutanedioic acid;6-methoxy-2-methyl-3-[(1S)-3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]pyridine.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;6-methoxy-2-methyl-3-[(1S)-3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]pyridine?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;6-methoxy-2-methyl-3-[(1S)-3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]pyridine is COc1ccc(O[C@@H](CC(C)C)[C@H]2CCNC2)c(C)n1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;6-methoxy-2-methyl-3-[(1S)-3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]pyridine?
The InChIKey is LTFSJEXVJFCDEL-SLHAJLBXSA-N. The full InChI is InChI=1S/C16H26N2O2.C4H6O6/c1-11(2)9-15(13-7-8-17-10-13)20-14-5-6-16(19-4)18-12(14)3;5-1(3(7)8)2(6)4(9)10/h5-6,11,13,15,17H,7-10H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)/t13-,15-;/m0./s1.
What are the key properties of 2,3-dihydroxybutanedioic acid;6-methoxy-2-methyl-3-[(1S)-3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]pyridine?
2,3-dihydroxybutanedioic acid;6-methoxy-2-methyl-3-[(1S)-3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]pyridine has a molecular weight of 428.48 g/mol, XLogP of 0.68, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;6-methoxy-2-methyl-3-[(1S)-3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]pyridine is sourced from PubChem (CID 73348886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).