1-(3-chlorophenyl)-3-[3-(hydroxymethyl)anilino]pyrrolidin-2-one

C17H17ClN2O2 — CID 111824444

IUPAC1-(3-chlorophenyl)-3-[3-(hydroxymethyl)anilino]pyrrolidin-2-one
SMILESO=C1C(Nc2cccc(CO)c2)CCN1c1cccc(Cl)c1
InChIInChI=1S/C17H17ClN2O2/c18-13-4-2-6-15(10-13)20-8-7-16(17(20)22)19-14-5-1-3-12(9-14)11-21/h1-6,9-10,16,19,21H,7-8,11H2
InChIKeyRETOMAFZTSVSPA-UHFFFAOYSA-N
MW316.79 g/mol
LogP3.05
Rot. Bonds4

About 1-(3-chlorophenyl)-3-[3-(hydroxymethyl)anilino]pyrrolidin-2-one

1-(3-chlorophenyl)-3-[3-(hydroxymethyl)anilino]pyrrolidin-2-one (PubChem CID 111824444) has the molecular formula C17H17ClN2O2 and a molecular weight of 316.79 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[3-(hydroxymethyl)anilino]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[3-(hydroxymethyl)anilino]pyrrolidin-2-one
PubChem CID111824444
Molecular FormulaC17H17ClN2O2
Molecular Weight316.79 g/mol
Exact Mass316.10
IUPAC Name1-(3-chlorophenyl)-3-[3-(hydroxymethyl)anilino]pyrrolidin-2-one
SMILESO=C1C(Nc2cccc(CO)c2)CCN1c1cccc(Cl)c1
InChIInChI=1S/C17H17ClN2O2/c18-13-4-2-6-15(10-13)20-8-7-16(17(20)22)19-14-5-1-3-12(9-14)11-21/h1-6,9-10,16,19,21H,7-8,11H2
InChIKeyRETOMAFZTSVSPA-UHFFFAOYSA-N
XLogP3.05
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[3-(hydroxymethyl)anilino]pyrrolidin-2-one?
The IUPAC name of 1-(3-chlorophenyl)-3-[3-(hydroxymethyl)anilino]pyrrolidin-2-one (CID 111824444) is 1-(3-chlorophenyl)-3-[3-(hydroxymethyl)anilino]pyrrolidin-2-one.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[3-(hydroxymethyl)anilino]pyrrolidin-2-one?
The canonical SMILES for 1-(3-chlorophenyl)-3-[3-(hydroxymethyl)anilino]pyrrolidin-2-one is O=C1C(Nc2cccc(CO)c2)CCN1c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[3-(hydroxymethyl)anilino]pyrrolidin-2-one?
The InChIKey is RETOMAFZTSVSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2/c18-13-4-2-6-15(10-13)20-8-7-16(17(20)22)19-14-5-1-3-12(9-14)11-21/h1-6,9-10,16,19,21H,7-8,11H2.
What are the key properties of 1-(3-chlorophenyl)-3-[3-(hydroxymethyl)anilino]pyrrolidin-2-one?
1-(3-chlorophenyl)-3-[3-(hydroxymethyl)anilino]pyrrolidin-2-one has a molecular weight of 316.79 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[3-(hydroxymethyl)anilino]pyrrolidin-2-one is sourced from PubChem (CID 111824444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).