3-[(2S)-1-methylpyrrolidin-2-yl]pyridine;3,4,5-trihydroxybenzoic acid

C17H20N2O5 — CID 135186900

IUPAC3-[(2S)-1-methylpyrrolidin-2-yl]pyridine;3,4,5-trihydroxybenzoic acid
SMILESCN1CCC[C@H]1c1cccnc1.O=C(O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C10H14N2.C7H6O5/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;8-4-1-3(7(11)12)2-5(9)6(4)10/h2,4,6,8,10H,3,5,7H2,1H3;1-2,8-10H,(H,11,12)/t10-;/m0./s1
InChIKeyNLSXZEXATPNUFB-PPHPATTJSA-N
MW332.36 g/mol
LogP2.35
Rot. Bonds2

About 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine;3,4,5-trihydroxybenzoic acid

3-[(2S)-1-methylpyrrolidin-2-yl]pyridine;3,4,5-trihydroxybenzoic acid (PubChem CID 135186900) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine;3,4,5-trihydroxybenzoic acid.

Molecular Properties

Compound Name3-[(2S)-1-methylpyrrolidin-2-yl]pyridine;3,4,5-trihydroxybenzoic acid
PubChem CID135186900
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name3-[(2S)-1-methylpyrrolidin-2-yl]pyridine;3,4,5-trihydroxybenzoic acid
SMILESCN1CCC[C@H]1c1cccnc1.O=C(O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C10H14N2.C7H6O5/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;8-4-1-3(7(11)12)2-5(9)6(4)10/h2,4,6,8,10H,3,5,7H2,1H3;1-2,8-10H,(H,11,12)/t10-;/m0./s1
InChIKeyNLSXZEXATPNUFB-PPHPATTJSA-N
XLogP2.35
TPSA114.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

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-hydroxybenzoic acid;bis(3-(1-methylpyrrolidin-2-yl)pyridine)
CID 159601367
2,2-dimethylpropanedioic acid;bis(3-(1-methylpyrrolidin-2-yl)pyridine)
CID 138734026
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
bis((E)-but-2-enedioic acid);bis(3-(1-methylpyrrolidin-2-yl)pyridine)
CID 158783487
3-(1-methylpyrrolidin-2-yl)pyridine;pyridine-3-carboxamide;pyridine-3-carboxylic acid
CID 159157477
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;3,4,5-trihydroxybenzoic acid?
The IUPAC name of 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine;3,4,5-trihydroxybenzoic acid (CID 135186900) is 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine;3,4,5-trihydroxybenzoic acid.
What is the SMILES notation for 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine;3,4,5-trihydroxybenzoic acid?
The canonical SMILES for 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine;3,4,5-trihydroxybenzoic acid is CN1CCC[C@H]1c1cccnc1.O=C(O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine;3,4,5-trihydroxybenzoic acid?
The InChIKey is NLSXZEXATPNUFB-PPHPATTJSA-N. The full InChI is InChI=1S/C10H14N2.C7H6O5/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;8-4-1-3(7(11)12)2-5(9)6(4)10/h2,4,6,8,10H,3,5,7H2,1H3;1-2,8-10H,(H,11,12)/t10-;/m0./s1.
What are the key properties of 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine;3,4,5-trihydroxybenzoic acid?
3-[(2S)-1-methylpyrrolidin-2-yl]pyridine;3,4,5-trihydroxybenzoic acid has a molecular weight of 332.36 g/mol, XLogP of 2.35, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-methylpyrrolidin-2-yl]pyridine;3,4,5-trihydroxybenzoic acid is sourced from PubChem (CID 135186900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).