5-chloro-2-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]pyridine

C16H17ClN2O — CID 136583012

IUPAC5-chloro-2-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]pyridine
SMILESClc1ccc(CN2CC[C@H](Oc3ccccc3)C2)nc1
InChIInChI=1S/C16H17ClN2O/c17-13-6-7-14(18-10-13)11-19-9-8-16(12-19)20-15-4-2-1-3-5-15/h1-7,10,16H,8-9,11-12H2/t16-/m0/s1
InChIKeyBGRQHARDGHRIGX-INIZCTEOSA-N
MW288.78 g/mol
LogP3.39
Rot. Bonds4

About 5-chloro-2-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]pyridine

5-chloro-2-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]pyridine (PubChem CID 136583012) has the molecular formula C16H17ClN2O and a molecular weight of 288.78 g/mol. Its IUPAC name is 5-chloro-2-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]pyridine.

Molecular Properties

Compound Name5-chloro-2-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]pyridine
PubChem CID136583012
Molecular FormulaC16H17ClN2O
Molecular Weight288.78 g/mol
Exact Mass288.10
IUPAC Name5-chloro-2-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]pyridine
SMILESClc1ccc(CN2CC[C@H](Oc3ccccc3)C2)nc1
InChIInChI=1S/C16H17ClN2O/c17-13-6-7-14(18-10-13)11-19-9-8-16(12-19)20-15-4-2-1-3-5-15/h1-7,10,16H,8-9,11-12H2/t16-/m0/s1
InChIKeyBGRQHARDGHRIGX-INIZCTEOSA-N
XLogP3.39
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]pyridine?
The IUPAC name of 5-chloro-2-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]pyridine (CID 136583012) is 5-chloro-2-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]pyridine.
What is the SMILES notation for 5-chloro-2-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]pyridine?
The canonical SMILES for 5-chloro-2-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]pyridine is Clc1ccc(CN2CC[C@H](Oc3ccccc3)C2)nc1.
What is the InChIKey of 5-chloro-2-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]pyridine?
The InChIKey is BGRQHARDGHRIGX-INIZCTEOSA-N. The full InChI is InChI=1S/C16H17ClN2O/c17-13-6-7-14(18-10-13)11-19-9-8-16(12-19)20-15-4-2-1-3-5-15/h1-7,10,16H,8-9,11-12H2/t16-/m0/s1.
What are the key properties of 5-chloro-2-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]pyridine?
5-chloro-2-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]pyridine has a molecular weight of 288.78 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[(3S)-3-phenoxypyrrolidin-1-yl]methyl]pyridine is sourced from PubChem (CID 136583012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).