2-chloro-1-[(3S)-3-[(2-pyrrolidin-1-yl-3-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one

C16H22ClN3O2 — CID 146095016

IUPAC2-chloro-1-[(3S)-3-[(2-pyrrolidin-1-yl-3-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one
SMILESCC(Cl)C(=O)N1CC[C@H](Oc2cccnc2N2CCCC2)C1
InChIInChI=1S/C16H22ClN3O2/c1-12(17)16(21)20-10-6-13(11-20)22-14-5-4-7-18-15(14)19-8-2-3-9-19/h4-5,7,12-13H,2-3,6,8-11H2,1H3/t12?,13-/m0/s1
InChIKeyIFFKFDXYBJVBQJ-ABLWVSNPSA-N
MW323.82 g/mol
LogP2.29
Rot. Bonds4

About 2-chloro-1-[(3S)-3-[(2-pyrrolidin-1-yl-3-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one

2-chloro-1-[(3S)-3-[(2-pyrrolidin-1-yl-3-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one (PubChem CID 146095016) has the molecular formula C16H22ClN3O2 and a molecular weight of 323.82 g/mol. Its IUPAC name is 2-chloro-1-[(3S)-3-[(2-pyrrolidin-1-yl-3-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-chloro-1-[(3S)-3-[(2-pyrrolidin-1-yl-3-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one
PubChem CID146095016
Molecular FormulaC16H22ClN3O2
Molecular Weight323.82 g/mol
Exact Mass323.14
IUPAC Name2-chloro-1-[(3S)-3-[(2-pyrrolidin-1-yl-3-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one
SMILESCC(Cl)C(=O)N1CC[C@H](Oc2cccnc2N2CCCC2)C1
InChIInChI=1S/C16H22ClN3O2/c1-12(17)16(21)20-10-6-13(11-20)22-14-5-4-7-18-15(14)19-8-2-3-9-19/h4-5,7,12-13H,2-3,6,8-11H2,1H3/t12?,13-/m0/s1
InChIKeyIFFKFDXYBJVBQJ-ABLWVSNPSA-N
XLogP2.29
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethylsulfonyl-1-[(3S)-3-[(2-pyrrolidin-1-yl-3-pyridinyl)oxy]pyrrolidin-1-yl]ethanone
CID 129476531
(3R)-N-(1-methylpiperidin-4-yl)-3-[(2-pyrrolidin-1-yl-3-pyridinyl)oxy]pyrrolidine-1-carboxamide
CID 129472588
(5-methylthiophen-2-yl)-[(3R)-3-[(2-pyrrolidin-1-yl-3-pyridinyl)oxy]pyrrolidin-1-yl]methanone
CID 129473831
(5-chlorofuran-2-yl)-[(3R)-3-[(2-pyrrolidin-1-yl-3-pyridinyl)oxy]pyrrolidin-1-yl]methanone
CID 129332964
(2-methyl-1H-pyrrol-3-yl)-[(3S)-3-[(2-pyrrolidin-1-yl-3-pyridinyl)oxy]pyrrolidin-1-yl]methanone
CID 129475695
(3-aminopyrazin-2-yl)-[(3S)-3-[(2-pyrrolidin-1-yl-3-pyridinyl)oxy]pyrrolidin-1-yl]methanone
CID 129475897
pyrazin-2-yl-[(3R)-3-[(2-pyrrolidin-1-yl-3-pyridinyl)oxy]pyrrolidin-1-yl]methanone
CID 129472960
[(3S)-3-[(2-pyrrolidin-1-yl-3-pyridinyl)oxy]pyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 129338665
2-(6-methyl-3-pyridinyl)-1-[(3S)-3-[(2-pyrrolidin-1-yl-3-pyridinyl)oxy]pyrrolidin-1-yl]ethanone
CID 129475234
[(3R)-3-[(2-pyrrolidin-1-yl-3-pyridinyl)oxy]pyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 129338666
(1,3-dimethylpyrazol-4-yl)-[(3R)-3-[(2-pyrrolidin-1-yl-3-pyridinyl)oxy]pyrrolidin-1-yl]methanone
CID 129473052
[(3S)-3-[(2-pyrrolidin-1-yl-3-pyridinyl)oxy]pyrrolidin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 129476098

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[(3S)-3-[(2-pyrrolidin-1-yl-3-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2-chloro-1-[(3S)-3-[(2-pyrrolidin-1-yl-3-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one (CID 146095016) is 2-chloro-1-[(3S)-3-[(2-pyrrolidin-1-yl-3-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2-chloro-1-[(3S)-3-[(2-pyrrolidin-1-yl-3-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2-chloro-1-[(3S)-3-[(2-pyrrolidin-1-yl-3-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one is CC(Cl)C(=O)N1CC[C@H](Oc2cccnc2N2CCCC2)C1.
What is the InChIKey of 2-chloro-1-[(3S)-3-[(2-pyrrolidin-1-yl-3-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one?
The InChIKey is IFFKFDXYBJVBQJ-ABLWVSNPSA-N. The full InChI is InChI=1S/C16H22ClN3O2/c1-12(17)16(21)20-10-6-13(11-20)22-14-5-4-7-18-15(14)19-8-2-3-9-19/h4-5,7,12-13H,2-3,6,8-11H2,1H3/t12?,13-/m0/s1.
What are the key properties of 2-chloro-1-[(3S)-3-[(2-pyrrolidin-1-yl-3-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one?
2-chloro-1-[(3S)-3-[(2-pyrrolidin-1-yl-3-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one has a molecular weight of 323.82 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[(3S)-3-[(2-pyrrolidin-1-yl-3-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 146095016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).