4-(chloromethyl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolidin-2-one

C12H21ClN2O — CID 168507284

IUPAC4-(chloromethyl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolidin-2-one
SMILESCN1CCC(CN2CC(CCl)CC2=O)CC1
InChIInChI=1S/C12H21ClN2O/c1-14-4-2-10(3-5-14)8-15-9-11(7-13)6-12(15)16/h10-11H,2-9H2,1H3
InChIKeyLDTRCYYECMYNPP-UHFFFAOYSA-N
MW244.77 g/mol
LogP1.42
Rot. Bonds3

About 4-(chloromethyl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolidin-2-one

4-(chloromethyl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolidin-2-one (PubChem CID 168507284) has the molecular formula C12H21ClN2O and a molecular weight of 244.77 g/mol. Its IUPAC name is 4-(chloromethyl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolidin-2-one
PubChem CID168507284
Molecular FormulaC12H21ClN2O
Molecular Weight244.77 g/mol
Exact Mass244.13
IUPAC Name4-(chloromethyl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolidin-2-one
SMILESCN1CCC(CN2CC(CCl)CC2=O)CC1
InChIInChI=1S/C12H21ClN2O/c1-14-4-2-10(3-5-14)8-15-9-11(7-13)6-12(15)16/h10-11H,2-9H2,1H3
InChIKeyLDTRCYYECMYNPP-UHFFFAOYSA-N
XLogP1.42
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.77
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-1-[(1-propylpiperidin-4-yl)methyl]pyrrolidin-2-one
CID 168507094
4-(chloromethyl)-1-(cyclohexylmethyl)pyrrolidin-2-one
CID 168508195
4-(chloromethyl)-1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]pyrrolidin-2-one
CID 168506657
4-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]pyrrolidin-2-one
CID 168506636
4-methyl-1-[(1-methylpiperidin-4-yl)methyl]piperazin-2-one
CID 155150634
4-(chloromethyl)-1-nonylpyrrolidin-2-one
CID 168507077
4-(chloromethyl)-1-(2-piperidin-1-ylethyl)pyrrolidin-2-one
CID 168508249
4-(chloromethyl)-1-[(2-hydroxycyclohexyl)methyl]pyrrolidin-2-one
CID 168506469
1-[(1-methylpiperidin-4-yl)methyl]pyrrolidine-2,4-dione
CID 79515396
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]propanenitrile
CID 168508201
1-(3-aminopropyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508223
4-(chloromethyl)-1-(3-hydroxypropyl)pyrrolidin-2-one
CID 168508234

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolidin-2-one?
The IUPAC name of 4-(chloromethyl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolidin-2-one (CID 168507284) is 4-(chloromethyl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(chloromethyl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolidin-2-one?
The canonical SMILES for 4-(chloromethyl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolidin-2-one is CN1CCC(CN2CC(CCl)CC2=O)CC1.
What is the InChIKey of 4-(chloromethyl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolidin-2-one?
The InChIKey is LDTRCYYECMYNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN2O/c1-14-4-2-10(3-5-14)8-15-9-11(7-13)6-12(15)16/h10-11H,2-9H2,1H3.
What are the key properties of 4-(chloromethyl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolidin-2-one?
4-(chloromethyl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolidin-2-one has a molecular weight of 244.77 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 168507284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).