2-(azetidin-3-yl)-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]propan-1-one

C16H20Cl2N2O — CID 116676654

IUPAC2-(azetidin-3-yl)-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]propan-1-one
SMILESCC(C(=O)N1CCCC1c1ccc(Cl)c(Cl)c1)C1CNC1
InChIInChI=1S/C16H20Cl2N2O/c1-10(12-8-19-9-12)16(21)20-6-2-3-15(20)11-4-5-13(17)14(18)7-11/h4-5,7,10,12,15,19H,2-3,6,8-9H2,1H3
InChIKeyGJTKINCYYNPSGN-UHFFFAOYSA-N
MW327.25 g/mol
LogP3.51
Rot. Bonds3

About 2-(azetidin-3-yl)-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]propan-1-one

2-(azetidin-3-yl)-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 116676654) has the molecular formula C16H20Cl2N2O and a molecular weight of 327.25 g/mol. Its IUPAC name is 2-(azetidin-3-yl)-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(azetidin-3-yl)-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]propan-1-one
PubChem CID116676654
Molecular FormulaC16H20Cl2N2O
Molecular Weight327.25 g/mol
Exact Mass326.10
IUPAC Name2-(azetidin-3-yl)-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]propan-1-one
SMILESCC(C(=O)N1CCCC1c1ccc(Cl)c(Cl)c1)C1CNC1
InChIInChI=1S/C16H20Cl2N2O/c1-10(12-8-19-9-12)16(21)20-6-2-3-15(20)11-4-5-13(17)14(18)7-11/h4-5,7,10,12,15,19H,2-3,6,8-9H2,1H3
InChIKeyGJTKINCYYNPSGN-UHFFFAOYSA-N
XLogP3.51
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-yl)-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2-(azetidin-3-yl)-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]propan-1-one (CID 116676654) is 2-(azetidin-3-yl)-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(azetidin-3-yl)-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2-(azetidin-3-yl)-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]propan-1-one is CC(C(=O)N1CCCC1c1ccc(Cl)c(Cl)c1)C1CNC1.
What is the InChIKey of 2-(azetidin-3-yl)-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is GJTKINCYYNPSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N2O/c1-10(12-8-19-9-12)16(21)20-6-2-3-15(20)11-4-5-13(17)14(18)7-11/h4-5,7,10,12,15,19H,2-3,6,8-9H2,1H3.
What are the key properties of 2-(azetidin-3-yl)-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]propan-1-one?
2-(azetidin-3-yl)-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 327.25 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-yl)-1-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 116676654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).