1-(3,4-dichlorophenyl)-3-(3,6-dihydro-2H-pyran-5-ylmethylamino)pyrrolidin-2-one

C16H18Cl2N2O2 — CID 75498795

IUPAC1-(3,4-dichlorophenyl)-3-(3,6-dihydro-2H-pyran-5-ylmethylamino)pyrrolidin-2-one
SMILESO=C1C(NCC2=CCCOC2)CCN1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H18Cl2N2O2/c17-13-4-3-12(8-14(13)18)20-6-5-15(16(20)21)19-9-11-2-1-7-22-10-11/h2-4,8,15,19H,1,5-7,9-10H2
InChIKeyHIVNEUIAYJTVPB-UHFFFAOYSA-N
MW341.24 g/mol
LogP3.04
Rot. Bonds4

About 1-(3,4-dichlorophenyl)-3-(3,6-dihydro-2H-pyran-5-ylmethylamino)pyrrolidin-2-one

1-(3,4-dichlorophenyl)-3-(3,6-dihydro-2H-pyran-5-ylmethylamino)pyrrolidin-2-one (PubChem CID 75498795) has the molecular formula C16H18Cl2N2O2 and a molecular weight of 341.24 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-(3,6-dihydro-2H-pyran-5-ylmethylamino)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-(3,6-dihydro-2H-pyran-5-ylmethylamino)pyrrolidin-2-one
PubChem CID75498795
Molecular FormulaC16H18Cl2N2O2
Molecular Weight341.24 g/mol
Exact Mass340.07
IUPAC Name1-(3,4-dichlorophenyl)-3-(3,6-dihydro-2H-pyran-5-ylmethylamino)pyrrolidin-2-one
SMILESO=C1C(NCC2=CCCOC2)CCN1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H18Cl2N2O2/c17-13-4-3-12(8-14(13)18)20-6-5-15(16(20)21)19-9-11-2-1-7-22-10-11/h2-4,8,15,19H,1,5-7,9-10H2
InChIKeyHIVNEUIAYJTVPB-UHFFFAOYSA-N
XLogP3.04
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.24
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-(3,6-dihydro-2H-pyran-5-ylmethylamino)pyrrolidin-2-one?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-(3,6-dihydro-2H-pyran-5-ylmethylamino)pyrrolidin-2-one (CID 75498795) is 1-(3,4-dichlorophenyl)-3-(3,6-dihydro-2H-pyran-5-ylmethylamino)pyrrolidin-2-one.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-(3,6-dihydro-2H-pyran-5-ylmethylamino)pyrrolidin-2-one?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-(3,6-dihydro-2H-pyran-5-ylmethylamino)pyrrolidin-2-one is O=C1C(NCC2=CCCOC2)CCN1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-(3,6-dihydro-2H-pyran-5-ylmethylamino)pyrrolidin-2-one?
The InChIKey is HIVNEUIAYJTVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N2O2/c17-13-4-3-12(8-14(13)18)20-6-5-15(16(20)21)19-9-11-2-1-7-22-10-11/h2-4,8,15,19H,1,5-7,9-10H2.
What are the key properties of 1-(3,4-dichlorophenyl)-3-(3,6-dihydro-2H-pyran-5-ylmethylamino)pyrrolidin-2-one?
1-(3,4-dichlorophenyl)-3-(3,6-dihydro-2H-pyran-5-ylmethylamino)pyrrolidin-2-one has a molecular weight of 341.24 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-(3,6-dihydro-2H-pyran-5-ylmethylamino)pyrrolidin-2-one is sourced from PubChem (CID 75498795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).