4-(chloromethyl)-1-(3-piperidin-1-ylphenyl)pyrrolidin-2-one

C16H21ClN2O — CID 168509498

IUPAC4-(chloromethyl)-1-(3-piperidin-1-ylphenyl)pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1c1cccc(N2CCCCC2)c1
InChIInChI=1S/C16H21ClN2O/c17-11-13-9-16(20)19(12-13)15-6-4-5-14(10-15)18-7-2-1-3-8-18/h4-6,10,13H,1-3,7-9,11-12H2
InChIKeyXRWHWNQZMBGYIF-UHFFFAOYSA-N
MW292.81 g/mol
LogP3.27
Rot. Bonds3

About 4-(chloromethyl)-1-(3-piperidin-1-ylphenyl)pyrrolidin-2-one

4-(chloromethyl)-1-(3-piperidin-1-ylphenyl)pyrrolidin-2-one (PubChem CID 168509498) has the molecular formula C16H21ClN2O and a molecular weight of 292.81 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(3-piperidin-1-ylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-1-(3-piperidin-1-ylphenyl)pyrrolidin-2-one
PubChem CID168509498
Molecular FormulaC16H21ClN2O
Molecular Weight292.81 g/mol
Exact Mass292.13
IUPAC Name4-(chloromethyl)-1-(3-piperidin-1-ylphenyl)pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1c1cccc(N2CCCCC2)c1
InChIInChI=1S/C16H21ClN2O/c17-11-13-9-16(20)19(12-13)15-6-4-5-14(10-15)18-7-2-1-3-8-18/h4-6,10,13H,1-3,7-9,11-12H2
InChIKeyXRWHWNQZMBGYIF-UHFFFAOYSA-N
XLogP3.27
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(chloromethyl)-1-(3-piperidin-1-ylphenyl)pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-piperidin-1-ylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672180
4-(chloromethyl)-1-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidin-2-one
CID 168509492
4-(chloromethyl)-1-(3-methylsulfanylphenyl)pyrrolidin-2-one
CID 168507625
5-oxo-1-(3-piperidin-1-ylphenyl)pyrrolidine-3-sulfonamide
CID 168719420
4-(chloromethyl)-1-[3-(tetrazol-1-yl)phenyl]pyrrolidin-2-one
CID 168509434
4-(chloromethyl)-1-(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)pyrrolidin-2-one
CID 168508813
4-(chloromethyl)-1-(3,4-dichlorophenyl)pyrrolidin-2-one
CID 168508820
4-(aminomethyl)-1-[4-(azepan-1-yl)phenyl]pyrrolidin-2-one
CID 168660723
4-(chloromethyl)-1-(3,4-dibromophenyl)pyrrolidin-2-one
CID 168508786
tert-butyl 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168506924
N-[3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]-2-methylpropanamide
CID 168506970
1-(3-chlorophenyl)azonane
CID 145391535

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(3-piperidin-1-ylphenyl)pyrrolidin-2-one?
The IUPAC name of 4-(chloromethyl)-1-(3-piperidin-1-ylphenyl)pyrrolidin-2-one (CID 168509498) is 4-(chloromethyl)-1-(3-piperidin-1-ylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(chloromethyl)-1-(3-piperidin-1-ylphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(chloromethyl)-1-(3-piperidin-1-ylphenyl)pyrrolidin-2-one is O=C1CC(CCl)CN1c1cccc(N2CCCCC2)c1.
What is the InChIKey of 4-(chloromethyl)-1-(3-piperidin-1-ylphenyl)pyrrolidin-2-one?
The InChIKey is XRWHWNQZMBGYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O/c17-11-13-9-16(20)19(12-13)15-6-4-5-14(10-15)18-7-2-1-3-8-18/h4-6,10,13H,1-3,7-9,11-12H2.
What are the key properties of 4-(chloromethyl)-1-(3-piperidin-1-ylphenyl)pyrrolidin-2-one?
4-(chloromethyl)-1-(3-piperidin-1-ylphenyl)pyrrolidin-2-one has a molecular weight of 292.81 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(3-piperidin-1-ylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 168509498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).