[2-[1-[(6-chloro-3-pyridinyl)oxy]ethyl]pyrrolidin-1-yl] benzoate

C18H19ClN2O3 — CID 86621655

IUPAC[2-[1-[(6-chloro-3-pyridinyl)oxy]ethyl]pyrrolidin-1-yl] benzoate
SMILESCC(Oc1ccc(Cl)nc1)C1CCCN1OC(=O)c1ccccc1
InChIInChI=1S/C18H19ClN2O3/c1-13(23-15-9-10-17(19)20-12-15)16-8-5-11-21(16)24-18(22)14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13,16H,5,8,11H2,1H3
InChIKeyBWQGPMCNQQGNDK-UHFFFAOYSA-N
MW346.81 g/mol
LogP3.74
Rot. Bonds5

About [2-[1-[(6-chloro-3-pyridinyl)oxy]ethyl]pyrrolidin-1-yl] benzoate

[2-[1-[(6-chloro-3-pyridinyl)oxy]ethyl]pyrrolidin-1-yl] benzoate (PubChem CID 86621655) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is [2-[1-[(6-chloro-3-pyridinyl)oxy]ethyl]pyrrolidin-1-yl] benzoate.

Molecular Properties

Compound Name[2-[1-[(6-chloro-3-pyridinyl)oxy]ethyl]pyrrolidin-1-yl] benzoate
PubChem CID86621655
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Name[2-[1-[(6-chloro-3-pyridinyl)oxy]ethyl]pyrrolidin-1-yl] benzoate
SMILESCC(Oc1ccc(Cl)nc1)C1CCCN1OC(=O)c1ccccc1
InChIInChI=1S/C18H19ClN2O3/c1-13(23-15-9-10-17(19)20-12-15)16-8-5-11-21(16)24-18(22)14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13,16H,5,8,11H2,1H3
InChIKeyBWQGPMCNQQGNDK-UHFFFAOYSA-N
XLogP3.74
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[1-[(6-chloro-3-pyridinyl)oxy]ethyl]pyrrolidin-1-yl] benzoate?
The IUPAC name of [2-[1-[(6-chloro-3-pyridinyl)oxy]ethyl]pyrrolidin-1-yl] benzoate (CID 86621655) is [2-[1-[(6-chloro-3-pyridinyl)oxy]ethyl]pyrrolidin-1-yl] benzoate.
What is the SMILES notation for [2-[1-[(6-chloro-3-pyridinyl)oxy]ethyl]pyrrolidin-1-yl] benzoate?
The canonical SMILES for [2-[1-[(6-chloro-3-pyridinyl)oxy]ethyl]pyrrolidin-1-yl] benzoate is CC(Oc1ccc(Cl)nc1)C1CCCN1OC(=O)c1ccccc1.
What is the InChIKey of [2-[1-[(6-chloro-3-pyridinyl)oxy]ethyl]pyrrolidin-1-yl] benzoate?
The InChIKey is BWQGPMCNQQGNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-13(23-15-9-10-17(19)20-12-15)16-8-5-11-21(16)24-18(22)14-6-3-2-4-7-14/h2-4,6-7,9-10,12-13,16H,5,8,11H2,1H3.
What are the key properties of [2-[1-[(6-chloro-3-pyridinyl)oxy]ethyl]pyrrolidin-1-yl] benzoate?
[2-[1-[(6-chloro-3-pyridinyl)oxy]ethyl]pyrrolidin-1-yl] benzoate has a molecular weight of 346.81 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[(6-chloro-3-pyridinyl)oxy]ethyl]pyrrolidin-1-yl] benzoate is sourced from PubChem (CID 86621655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).