[5-(1-methylpyrrolidin-2-yl)-3-pyridinyl] hydrogen sulfate

C10H14N2O4S — CID 139595012

IUPAC[5-(1-methylpyrrolidin-2-yl)-3-pyridinyl] hydrogen sulfate
SMILESCN1CCCC1c1cncc(OS(=O)(=O)O)c1
InChIInChI=1S/C10H14N2O4S/c1-12-4-2-3-10(12)8-5-9(7-11-6-8)16-17(13,14)15/h5-7,10H,2-4H2,1H3,(H,13,14,15)
InChIKeyGAARMTUCEIDIOT-UHFFFAOYSA-N
MW258.30 g/mol
LogP1.03
Rot. Bonds3

About [5-(1-methylpyrrolidin-2-yl)-3-pyridinyl] hydrogen sulfate

[5-(1-methylpyrrolidin-2-yl)-3-pyridinyl] hydrogen sulfate (PubChem CID 139595012) has the molecular formula C10H14N2O4S and a molecular weight of 258.30 g/mol. Its IUPAC name is [5-(1-methylpyrrolidin-2-yl)-3-pyridinyl] hydrogen sulfate.

Molecular Properties

Compound Name[5-(1-methylpyrrolidin-2-yl)-3-pyridinyl] hydrogen sulfate
PubChem CID139595012
Molecular FormulaC10H14N2O4S
Molecular Weight258.30 g/mol
Exact Mass258.07
IUPAC Name[5-(1-methylpyrrolidin-2-yl)-3-pyridinyl] hydrogen sulfate
SMILESCN1CCCC1c1cncc(OS(=O)(=O)O)c1
InChIInChI=1S/C10H14N2O4S/c1-12-4-2-3-10(12)8-5-9(7-11-6-8)16-17(13,14)15/h5-7,10H,2-4H2,1H3,(H,13,14,15)
InChIKeyGAARMTUCEIDIOT-UHFFFAOYSA-N
XLogP1.03
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]oxy]ethylcarbamic acid
CID 141313321
3-(1-methylpyrrolidin-2-yl)pyridine;3-[(2S)-1-methylpyrrolidin-2-yl]pyridine;sulfuric acid
CID 70556127
5-(1-methylpyrrolidin-2-yl)pyridin-3-amine
CID 22336401
3-ethynyl-5-[(2R)-1-methylpyrrolidin-2-yl]pyridine
CID 10559473
3-iodo-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine;sulfane
CID 162140698
3-(1-methylpyrrolidin-2-yl)-5-phenylpyridine
CID 19694355
3-amino-N-[2-[[5-(1-methylpyrrolidin-2-yl)-3-pyridinyl]oxy]ethyl]propanamide
CID 76816664
2-(2-aminoethoxy)-N-[2-[[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]oxy]ethyl]acetamide
CID 58537411
tert-butyl N-[2-[2-[[5-(1-methylpyrrolidin-2-yl)-3-pyridinyl]oxy]ethylamino]-2-oxoethyl]carbamate
CID 123619076
5-amino-N-[2-[[5-(1-methylpyrrolidin-2-yl)-3-pyridinyl]oxy]ethyl]pentanamide
CID 76816641
7-amino-N-[2-[[5-[(2S)-1-methylpyrrolidin-2-yl]-3-pyridinyl]oxy]ethyl]heptanamide
CID 58537445
copper;3-(1-methylpyrrolidin-2-yl)pyridine;sulfate
CID 158251825

Frequently Asked Questions

What is the IUPAC name of [5-(1-methylpyrrolidin-2-yl)-3-pyridinyl] hydrogen sulfate?
The IUPAC name of [5-(1-methylpyrrolidin-2-yl)-3-pyridinyl] hydrogen sulfate (CID 139595012) is [5-(1-methylpyrrolidin-2-yl)-3-pyridinyl] hydrogen sulfate.
What is the SMILES notation for [5-(1-methylpyrrolidin-2-yl)-3-pyridinyl] hydrogen sulfate?
The canonical SMILES for [5-(1-methylpyrrolidin-2-yl)-3-pyridinyl] hydrogen sulfate is CN1CCCC1c1cncc(OS(=O)(=O)O)c1.
What is the InChIKey of [5-(1-methylpyrrolidin-2-yl)-3-pyridinyl] hydrogen sulfate?
The InChIKey is GAARMTUCEIDIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4S/c1-12-4-2-3-10(12)8-5-9(7-11-6-8)16-17(13,14)15/h5-7,10H,2-4H2,1H3,(H,13,14,15).
What are the key properties of [5-(1-methylpyrrolidin-2-yl)-3-pyridinyl] hydrogen sulfate?
[5-(1-methylpyrrolidin-2-yl)-3-pyridinyl] hydrogen sulfate has a molecular weight of 258.30 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1-methylpyrrolidin-2-yl)-3-pyridinyl] hydrogen sulfate is sourced from PubChem (CID 139595012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).