4-[(S)-(2,6-dichlorophenoxy)-pyrrolidin-3-ylmethyl]pyridine

C16H16Cl2N2O — CID 66752999

IUPAC4-[(S)-(2,6-dichlorophenoxy)-pyrrolidin-3-ylmethyl]pyridine
SMILESClc1cccc(Cl)c1O[C@H](c1ccncc1)C1CCNC1
InChIInChI=1S/C16H16Cl2N2O/c17-13-2-1-3-14(18)16(13)21-15(12-6-9-20-10-12)11-4-7-19-8-5-11/h1-5,7-8,12,15,20H,6,9-10H2/t12?,15-/m1/s1
InChIKeyQBGOOPKOGDIXOG-WPZCJLIBSA-N
MW323.22 g/mol
LogP4.12
Rot. Bonds4

About 4-[(S)-(2,6-dichlorophenoxy)-pyrrolidin-3-ylmethyl]pyridine

4-[(S)-(2,6-dichlorophenoxy)-pyrrolidin-3-ylmethyl]pyridine (PubChem CID 66752999) has the molecular formula C16H16Cl2N2O and a molecular weight of 323.22 g/mol. Its IUPAC name is 4-[(S)-(2,6-dichlorophenoxy)-pyrrolidin-3-ylmethyl]pyridine.

Molecular Properties

Compound Name4-[(S)-(2,6-dichlorophenoxy)-pyrrolidin-3-ylmethyl]pyridine
PubChem CID66752999
Molecular FormulaC16H16Cl2N2O
Molecular Weight323.22 g/mol
Exact Mass322.06
IUPAC Name4-[(S)-(2,6-dichlorophenoxy)-pyrrolidin-3-ylmethyl]pyridine
SMILESClc1cccc(Cl)c1O[C@H](c1ccncc1)C1CCNC1
InChIInChI=1S/C16H16Cl2N2O/c17-13-2-1-3-14(18)16(13)21-15(12-6-9-20-10-12)11-4-7-19-8-5-11/h1-5,7-8,12,15,20H,6,9-10H2/t12?,15-/m1/s1
InChIKeyQBGOOPKOGDIXOG-WPZCJLIBSA-N
XLogP4.12
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(S)-(2,6-dichlorophenoxy)-pyrrolidin-3-ylmethyl]pyridine?
The IUPAC name of 4-[(S)-(2,6-dichlorophenoxy)-pyrrolidin-3-ylmethyl]pyridine (CID 66752999) is 4-[(S)-(2,6-dichlorophenoxy)-pyrrolidin-3-ylmethyl]pyridine.
What is the SMILES notation for 4-[(S)-(2,6-dichlorophenoxy)-pyrrolidin-3-ylmethyl]pyridine?
The canonical SMILES for 4-[(S)-(2,6-dichlorophenoxy)-pyrrolidin-3-ylmethyl]pyridine is Clc1cccc(Cl)c1O[C@H](c1ccncc1)C1CCNC1.
What is the InChIKey of 4-[(S)-(2,6-dichlorophenoxy)-pyrrolidin-3-ylmethyl]pyridine?
The InChIKey is QBGOOPKOGDIXOG-WPZCJLIBSA-N. The full InChI is InChI=1S/C16H16Cl2N2O/c17-13-2-1-3-14(18)16(13)21-15(12-6-9-20-10-12)11-4-7-19-8-5-11/h1-5,7-8,12,15,20H,6,9-10H2/t12?,15-/m1/s1.
What are the key properties of 4-[(S)-(2,6-dichlorophenoxy)-pyrrolidin-3-ylmethyl]pyridine?
4-[(S)-(2,6-dichlorophenoxy)-pyrrolidin-3-ylmethyl]pyridine has a molecular weight of 323.22 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-(2,6-dichlorophenoxy)-pyrrolidin-3-ylmethyl]pyridine is sourced from PubChem (CID 66752999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).