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

C12H21ClN2O — CID 168506636

IUPAC4-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]pyrrolidin-2-one
SMILESCCN1CCCC1CN1CC(CCl)CC1=O
InChIInChI=1S/C12H21ClN2O/c1-2-14-5-3-4-11(14)9-15-8-10(7-13)6-12(15)16/h10-11H,2-9H2,1H3
InChIKeySKCUEDFYWYTINO-UHFFFAOYSA-N
MW244.77 g/mol
LogP1.56
Rot. Bonds4

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

4-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]pyrrolidin-2-one (PubChem CID 168506636) has the molecular formula C12H21ClN2O and a molecular weight of 244.77 g/mol. Its IUPAC name is 4-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]pyrrolidin-2-one
PubChem CID168506636
Molecular FormulaC12H21ClN2O
Molecular Weight244.77 g/mol
Exact Mass244.13
IUPAC Name4-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]pyrrolidin-2-one
SMILESCCN1CCCC1CN1CC(CCl)CC1=O
InChIInChI=1S/C12H21ClN2O/c1-2-14-5-3-4-11(14)9-15-8-10(7-13)6-12(15)16/h10-11H,2-9H2,1H3
InChIKeySKCUEDFYWYTINO-UHFFFAOYSA-N
XLogP1.56
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.77
LogP ≤ 51.56
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

1-[(1-ethylpyrrolidin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 168695738
4-(chloromethyl)-1-(cyclohexylmethyl)pyrrolidin-2-one
CID 168508195
4-(chloromethyl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolidin-2-one
CID 168507284
1-[(1-ethylpyrrolidin-2-yl)methyl]-4-[4-(methylamino)piperidine-1-carbonyl]pyrrolidin-2-one;dihydrochloride
CID 119560421
4-(chloromethyl)-1-[(1-propylpiperidin-4-yl)methyl]pyrrolidin-2-one
CID 168507094
4-(1,4-diazepane-1-carbonyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]pyrrolidin-2-one
CID 119414866
1-[(1-ethylpyrrolidin-2-yl)methyl]-N-[2-(methylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 119500643
(5R)-3-[(1-ethylpyrrolidin-2-yl)methyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 115056709
N-(3-aminopropyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 119405501
N-[(2S)-1-aminopropan-2-yl]-1-[(1-ethylpyrrolidin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide;dihydrochloride
CID 120507176
(3R)-N-(2-ethylpyrimidin-5-yl)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 124572011
(3S)-N-(2-ethylpyrimidin-5-yl)-1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 124572012

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]pyrrolidin-2-one?
The IUPAC name of 4-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]pyrrolidin-2-one (CID 168506636) is 4-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]pyrrolidin-2-one?
The canonical SMILES for 4-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]pyrrolidin-2-one is CCN1CCCC1CN1CC(CCl)CC1=O.
What is the InChIKey of 4-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]pyrrolidin-2-one?
The InChIKey is SKCUEDFYWYTINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN2O/c1-2-14-5-3-4-11(14)9-15-8-10(7-13)6-12(15)16/h10-11H,2-9H2,1H3.
What are the key properties of 4-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]pyrrolidin-2-one?
4-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]pyrrolidin-2-one has a molecular weight of 244.77 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 168506636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).