4-(hydroxymethyl)-1-[3-[(2-methylpropan-2-yl)oxy]propyl]pyrrolidin-2-one

C12H23NO3 — CID 168661946

IUPAC4-(hydroxymethyl)-1-[3-[(2-methylpropan-2-yl)oxy]propyl]pyrrolidin-2-one
SMILESCC(C)(C)OCCCN1CC(CO)CC1=O
InChIInChI=1S/C12H23NO3/c1-12(2,3)16-6-4-5-13-8-10(9-14)7-11(13)15/h10,14H,4-9H2,1-3H3
InChIKeyBAHOSKFNYHIBEK-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.03
Rot. Bonds5

About 4-(hydroxymethyl)-1-[3-[(2-methylpropan-2-yl)oxy]propyl]pyrrolidin-2-one

4-(hydroxymethyl)-1-[3-[(2-methylpropan-2-yl)oxy]propyl]pyrrolidin-2-one (PubChem CID 168661946) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 4-(hydroxymethyl)-1-[3-[(2-methylpropan-2-yl)oxy]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(hydroxymethyl)-1-[3-[(2-methylpropan-2-yl)oxy]propyl]pyrrolidin-2-one
PubChem CID168661946
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name4-(hydroxymethyl)-1-[3-[(2-methylpropan-2-yl)oxy]propyl]pyrrolidin-2-one
SMILESCC(C)(C)OCCCN1CC(CO)CC1=O
InChIInChI=1S/C12H23NO3/c1-12(2,3)16-6-4-5-13-8-10(9-14)7-11(13)15/h10,14H,4-9H2,1-3H3
InChIKeyBAHOSKFNYHIBEK-UHFFFAOYSA-N
XLogP1.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(2-methylpropan-2-yl)oxy]propyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690461
4-(hydroxymethyl)-1-undecylpyrrolidin-2-one
CID 175080693
4-(hydroxymethyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidin-2-one
CID 168663026
6-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]hexanoic acid
CID 168663010
N-[3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]propyl]methanesulfonamide
CID 106339803
1-(2,2-dimethylbutyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 103465010
S-[[1-[3-(2-methoxyethoxy)propyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666770
S-[[1-(5-hydroxy-4,4-dimethylpentyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666299
S-[[1-(4-hydroxybutyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667570
4-(hydroxymethyl)-1-(3-phenylsulfanylpropyl)pyrrolidin-2-one
CID 168663037
N-[2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]ethyl]acetamide
CID 168662030
4-(azidomethyl)-1-(3-methoxypropyl)pyrrolidin-2-one
CID 168656366

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-1-[3-[(2-methylpropan-2-yl)oxy]propyl]pyrrolidin-2-one?
The IUPAC name of 4-(hydroxymethyl)-1-[3-[(2-methylpropan-2-yl)oxy]propyl]pyrrolidin-2-one (CID 168661946) is 4-(hydroxymethyl)-1-[3-[(2-methylpropan-2-yl)oxy]propyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(hydroxymethyl)-1-[3-[(2-methylpropan-2-yl)oxy]propyl]pyrrolidin-2-one?
The canonical SMILES for 4-(hydroxymethyl)-1-[3-[(2-methylpropan-2-yl)oxy]propyl]pyrrolidin-2-one is CC(C)(C)OCCCN1CC(CO)CC1=O.
What is the InChIKey of 4-(hydroxymethyl)-1-[3-[(2-methylpropan-2-yl)oxy]propyl]pyrrolidin-2-one?
The InChIKey is BAHOSKFNYHIBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-12(2,3)16-6-4-5-13-8-10(9-14)7-11(13)15/h10,14H,4-9H2,1-3H3.
What are the key properties of 4-(hydroxymethyl)-1-[3-[(2-methylpropan-2-yl)oxy]propyl]pyrrolidin-2-one?
4-(hydroxymethyl)-1-[3-[(2-methylpropan-2-yl)oxy]propyl]pyrrolidin-2-one has a molecular weight of 229.32 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-1-[3-[(2-methylpropan-2-yl)oxy]propyl]pyrrolidin-2-one is sourced from PubChem (CID 168661946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).