4-(chloromethyl)-1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]pyrrolidin-2-one

C13H23ClN2O2 — CID 168506657

IUPAC4-(chloromethyl)-1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]pyrrolidin-2-one
SMILESCOCCN1CCC(CN2CC(CCl)CC2=O)C1
InChIInChI=1S/C13H23ClN2O2/c1-18-5-4-15-3-2-11(8-15)9-16-10-12(7-14)6-13(16)17/h11-12H,2-10H2,1H3
InChIKeyZSSLJBLEMUDQEJ-UHFFFAOYSA-N
MW274.79 g/mol
LogP1.04
Rot. Bonds6

About 4-(chloromethyl)-1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]pyrrolidin-2-one

4-(chloromethyl)-1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]pyrrolidin-2-one (PubChem CID 168506657) has the molecular formula C13H23ClN2O2 and a molecular weight of 274.79 g/mol. Its IUPAC name is 4-(chloromethyl)-1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]pyrrolidin-2-one
PubChem CID168506657
Molecular FormulaC13H23ClN2O2
Molecular Weight274.79 g/mol
Exact Mass274.14
IUPAC Name4-(chloromethyl)-1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]pyrrolidin-2-one
SMILESCOCCN1CCC(CN2CC(CCl)CC2=O)C1
InChIInChI=1S/C13H23ClN2O2/c1-18-5-4-15-3-2-11(8-15)9-16-10-12(7-14)6-13(16)17/h11-12H,2-10H2,1H3
InChIKeyZSSLJBLEMUDQEJ-UHFFFAOYSA-N
XLogP1.04
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.79
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(1-methylpiperidin-4-yl)methyl]pyrrolidin-2-one
CID 168507284
4-(chloromethyl)-1-[3-(2-methoxyethoxy)propyl]pyrrolidin-2-one
CID 168507422
4-(chloromethyl)-1-(cyclohexylmethyl)pyrrolidin-2-one
CID 168508195
ethane;1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-methylpiperazine
CID 142407871
1-tert-butyl-4-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]piperazine
CID 139475119
ethane;4-ethyl-1-(2-methoxyethyl)piperidin-2-one
CID 142537667
(2S,6R)-4-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-2,6-dimethylmorpholine
CID 29183665
4-(chloromethyl)-1-(2-piperidin-1-ylethyl)pyrrolidin-2-one
CID 168508249
3-(2-chloroethyl)-1-(2-methoxyethyl)piperidine
CID 63388660
4-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]pyrrolidin-2-one
CID 168506636
[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl methanesulfonate
CID 87320907

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 4-(chloromethyl)-1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]pyrrolidin-2-one (CID 168506657) is 4-(chloromethyl)-1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(chloromethyl)-1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 4-(chloromethyl)-1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]pyrrolidin-2-one is COCCN1CCC(CN2CC(CCl)CC2=O)C1.
What is the InChIKey of 4-(chloromethyl)-1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]pyrrolidin-2-one?
The InChIKey is ZSSLJBLEMUDQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN2O2/c1-18-5-4-15-3-2-11(8-15)9-16-10-12(7-14)6-13(16)17/h11-12H,2-10H2,1H3.
What are the key properties of 4-(chloromethyl)-1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]pyrrolidin-2-one?
4-(chloromethyl)-1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]pyrrolidin-2-one has a molecular weight of 274.79 g/mol, XLogP of 1.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 168506657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).