4-(chloromethyl)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one

C9H16ClNO2 — CID 168506958

IUPAC4-(chloromethyl)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one
SMILESCC(C)(O)CN1CC(CCl)CC1=O
InChIInChI=1S/C9H16ClNO2/c1-9(2,13)6-11-5-7(4-10)3-8(11)12/h7,13H,3-6H2,1-2H3
InChIKeyXPLNHENDLHMECD-UHFFFAOYSA-N
MW205.68 g/mol
LogP0.84
Rot. Bonds3

About 4-(chloromethyl)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one

4-(chloromethyl)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one (PubChem CID 168506958) has the molecular formula C9H16ClNO2 and a molecular weight of 205.68 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one
PubChem CID168506958
Molecular FormulaC9H16ClNO2
Molecular Weight205.68 g/mol
Exact Mass205.09
IUPAC Name4-(chloromethyl)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one
SMILESCC(C)(O)CN1CC(CCl)CC1=O
InChIInChI=1S/C9H16ClNO2/c1-9(2,13)6-11-5-7(4-10)3-8(11)12/h7,13H,3-6H2,1-2H3
InChIKeyXPLNHENDLHMECD-UHFFFAOYSA-N
XLogP0.84
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.68
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-2,2-dimethylpropyl]carbamate
CID 168506900
4-(chloromethyl)-1-[2-(3-chlorophenyl)-2-methylpropyl]pyrrolidin-2-one
CID 168506959
4-(chloromethyl)-1-(3-hydroxypropyl)pyrrolidin-2-one
CID 168508234
4-(chloromethyl)-1-(2,2-difluoroethyl)pyrrolidin-2-one
CID 168508177
1-(2,2-dimethylbutyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 103465010
4-(chloromethyl)-1-nonylpyrrolidin-2-one
CID 168507077
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]propanenitrile
CID 168508201
1-(3-aminopropyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508223
4-(chloromethyl)-1-(cyclohexylmethyl)pyrrolidin-2-one
CID 168508195
4-(chloromethyl)-1-[2-(ethylamino)ethyl]pyrrolidin-2-one
CID 168507131
4-(chloromethyl)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolidin-2-one
CID 168507284
tert-butyl N-[2-[2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]ethyldisulfanyl]ethyl]carbamate
CID 168506907

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one?
The IUPAC name of 4-(chloromethyl)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one (CID 168506958) is 4-(chloromethyl)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(chloromethyl)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one?
The canonical SMILES for 4-(chloromethyl)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one is CC(C)(O)CN1CC(CCl)CC1=O.
What is the InChIKey of 4-(chloromethyl)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one?
The InChIKey is XPLNHENDLHMECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO2/c1-9(2,13)6-11-5-7(4-10)3-8(11)12/h7,13H,3-6H2,1-2H3.
What are the key properties of 4-(chloromethyl)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one?
4-(chloromethyl)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one has a molecular weight of 205.68 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one is sourced from PubChem (CID 168506958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).