4-chloro-1-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]pyrrolidin-2-one

C12H21ClN2O2 — CID 168688520

IUPAC4-chloro-1-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]pyrrolidin-2-one
SMILESO=C1CC(Cl)CN1CC1CCN(CCO)CC1
InChIInChI=1S/C12H21ClN2O2/c13-11-7-12(17)15(9-11)8-10-1-3-14(4-2-10)5-6-16/h10-11,16H,1-9H2
InChIKeyOBSHRHUOQHVERT-UHFFFAOYSA-N
MW260.76 g/mol
LogP0.53
Rot. Bonds4

About 4-chloro-1-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]pyrrolidin-2-one

4-chloro-1-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]pyrrolidin-2-one (PubChem CID 168688520) has the molecular formula C12H21ClN2O2 and a molecular weight of 260.76 g/mol. Its IUPAC name is 4-chloro-1-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-chloro-1-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]pyrrolidin-2-one
PubChem CID168688520
Molecular FormulaC12H21ClN2O2
Molecular Weight260.76 g/mol
Exact Mass260.13
IUPAC Name4-chloro-1-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]pyrrolidin-2-one
SMILESO=C1CC(Cl)CN1CC1CCN(CCO)CC1
InChIInChI=1S/C12H21ClN2O2/c13-11-7-12(17)15(9-11)8-10-1-3-14(4-2-10)5-6-16/h10-11,16H,1-9H2
InChIKeyOBSHRHUOQHVERT-UHFFFAOYSA-N
XLogP0.53
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.76
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676383
5-oxo-1-[(1-propylpiperidin-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 168690563
4-(chloromethyl)-1-[(1-propylpiperidin-4-yl)methyl]pyrrolidin-2-one
CID 168507094
tert-butyl (3R)-3-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]pyrrolidine-1-carboxylate
CID 168686819
methyl 5-oxo-1-[(1-propylpiperidin-4-yl)methyl]pyrrolidine-3-carboxylate
CID 168693086
4-chloro-1-[(2-hydroxycyclohexyl)methyl]pyrrolidin-2-one
CID 168686789
4-(chloromethyl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolidin-2-one
CID 168507284
tert-butyl 3-[(4-chloro-2-oxopyrrolidin-1-yl)methyl]azetidine-1-carboxylate
CID 168687215
4-chloro-1-(3-morpholin-4-ylpropyl)pyrrolidin-2-one
CID 168688552
4-chloro-1-(oxolan-2-ylmethyl)pyrrolidin-2-one
CID 168687103
tert-butyl 4-[2-(4-chloro-2-oxopyrrolidin-1-yl)ethyl]piperazine-1-carboxylate
CID 168687219
4-(chloromethyl)-1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]pyrrolidin-2-one
CID 168506657

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 4-chloro-1-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]pyrrolidin-2-one (CID 168688520) is 4-chloro-1-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-chloro-1-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 4-chloro-1-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]pyrrolidin-2-one is O=C1CC(Cl)CN1CC1CCN(CCO)CC1.
What is the InChIKey of 4-chloro-1-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]pyrrolidin-2-one?
The InChIKey is OBSHRHUOQHVERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN2O2/c13-11-7-12(17)15(9-11)8-10-1-3-14(4-2-10)5-6-16/h10-11,16H,1-9H2.
What are the key properties of 4-chloro-1-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]pyrrolidin-2-one?
4-chloro-1-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]pyrrolidin-2-one has a molecular weight of 260.76 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 168688520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).