3-[(2S)-1-methylpyrrolidin-2-yl]pyridine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid

C16H24N2O7 — CID 155345196

IUPAC3-[(2S)-1-methylpyrrolidin-2-yl]pyridine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
SMILESCN1CCC[C@H]1c1cccnc1.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C10H14N2.C6H10O7/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;7-1-2(8)3(9)4(10)5(11)6(12)13/h2,4,6,8,10H,3,5,7H2,1H3;1-5,8-11H,(H,12,13)/t10-;2-,3+,4-,5-/m00/s1
InChIKeyQTGHZSFOSKUEAO-FHJGDFPISA-N
MW356.38 g/mol
LogP-1.44
Rot. Bonds6

About 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid

3-[(2S)-1-methylpyrrolidin-2-yl]pyridine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid (PubChem CID 155345196) has the molecular formula C16H24N2O7 and a molecular weight of 356.38 g/mol. Its IUPAC name is 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid.

Molecular Properties

Compound Name3-[(2S)-1-methylpyrrolidin-2-yl]pyridine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
PubChem CID155345196
Molecular FormulaC16H24N2O7
Molecular Weight356.38 g/mol
Exact Mass356.16
IUPAC Name3-[(2S)-1-methylpyrrolidin-2-yl]pyridine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
SMILESCN1CCC[C@H]1c1cccnc1.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C10H14N2.C6H10O7/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;7-1-2(8)3(9)4(10)5(11)6(12)13/h2,4,6,8,10H,3,5,7H2,1H3;1-5,8-11H,(H,12,13)/t10-;2-,3+,4-,5-/m00/s1
InChIKeyQTGHZSFOSKUEAO-FHJGDFPISA-N
XLogP-1.44
TPSA151.42 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 5-1.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxybutanedioic acid;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
CID 6708476
bis((E)-but-2-enedioic acid);bis(3-(1-methylpyrrolidin-2-yl)pyridine)
CID 158783487
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
2,3-dihydroxybutanedioic acid;3-(1-methylpyrrolidin-2-yl)pyridine;4-oxopentanoic acid
CID 66766245
formamide;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
CID 175000566
methanol;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine
CID 174330723
hydron;bis(3-(1-methylpyrrolidin-2-yl)pyridine)
CID 158783488
3-(1-methyl(115N)azolidin-2-yl)pyridine
CID 11126596
CID 159245541
CID 159245541
ethane;3-(1-methylpyrrolidin-2-yl)pyridine
CID 144528341

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
The IUPAC name of 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid (CID 155345196) is 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid.
What is the SMILES notation for 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
The canonical SMILES for 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid is CN1CCC[C@H]1c1cccnc1.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O.
What is the InChIKey of 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
The InChIKey is QTGHZSFOSKUEAO-FHJGDFPISA-N. The full InChI is InChI=1S/C10H14N2.C6H10O7/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;7-1-2(8)3(9)4(10)5(11)6(12)13/h2,4,6,8,10H,3,5,7H2,1H3;1-5,8-11H,(H,12,13)/t10-;2-,3+,4-,5-/m00/s1.
What are the key properties of 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
3-[(2S)-1-methylpyrrolidin-2-yl]pyridine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid has a molecular weight of 356.38 g/mol, XLogP of -1.44, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid is sourced from PubChem (CID 155345196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).