4-(hydroxymethyl)-1-(3-propan-2-yloxyphenyl)pyrrolidin-2-one

C14H19NO3 — CID 168661998

IUPAC4-(hydroxymethyl)-1-(3-propan-2-yloxyphenyl)pyrrolidin-2-one
SMILESCC(C)Oc1cccc(N2CC(CO)CC2=O)c1
InChIInChI=1S/C14H19NO3/c1-10(2)18-13-5-3-4-12(7-13)15-8-11(9-16)6-14(15)17/h3-5,7,10-11,16H,6,8-9H2,1-2H3
InChIKeyCHDGUTXAYLXPDG-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.82
Rot. Bonds4

About 4-(hydroxymethyl)-1-(3-propan-2-yloxyphenyl)pyrrolidin-2-one

4-(hydroxymethyl)-1-(3-propan-2-yloxyphenyl)pyrrolidin-2-one (PubChem CID 168661998) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-(hydroxymethyl)-1-(3-propan-2-yloxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(hydroxymethyl)-1-(3-propan-2-yloxyphenyl)pyrrolidin-2-one
PubChem CID168661998
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name4-(hydroxymethyl)-1-(3-propan-2-yloxyphenyl)pyrrolidin-2-one
SMILESCC(C)Oc1cccc(N2CC(CO)CC2=O)c1
InChIInChI=1S/C14H19NO3/c1-10(2)18-13-5-3-4-12(7-13)15-8-11(9-16)6-14(15)17/h3-5,7,10-11,16H,6,8-9H2,1-2H3
InChIKeyCHDGUTXAYLXPDG-UHFFFAOYSA-N
XLogP1.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(hydroxymethyl)-1-[3-(hydroxymethyl)phenyl]pyrrolidin-2-one
CID 168664094
2-[3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]phenyl]acetic acid
CID 168664089
4-(azidomethyl)-1-[3-(difluoromethoxy)phenyl]pyrrolidin-2-one
CID 168658431
N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-4-propan-2-yloxybenzamide
CID 7548095
1-(3-amino-4-methylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662678
methyl 2-chloro-5-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168662286
methyl 4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 83726248
4-(bromomethyl)-1-(3-propan-2-ylphenyl)pyrrolidin-2-one
CID 168503684
1-(3,5-dihydroxyphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168664025
4-(hydroxymethyl)-1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]pyrrolidin-2-one
CID 168662883
N-[3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]-2-methylpropanamide
CID 168506970
4-(azidomethyl)-1-(3-ethoxyphenyl)pyrrolidin-2-one
CID 168656152

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-1-(3-propan-2-yloxyphenyl)pyrrolidin-2-one?
The IUPAC name of 4-(hydroxymethyl)-1-(3-propan-2-yloxyphenyl)pyrrolidin-2-one (CID 168661998) is 4-(hydroxymethyl)-1-(3-propan-2-yloxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(hydroxymethyl)-1-(3-propan-2-yloxyphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(hydroxymethyl)-1-(3-propan-2-yloxyphenyl)pyrrolidin-2-one is CC(C)Oc1cccc(N2CC(CO)CC2=O)c1.
What is the InChIKey of 4-(hydroxymethyl)-1-(3-propan-2-yloxyphenyl)pyrrolidin-2-one?
The InChIKey is CHDGUTXAYLXPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10(2)18-13-5-3-4-12(7-13)15-8-11(9-16)6-14(15)17/h3-5,7,10-11,16H,6,8-9H2,1-2H3.
What are the key properties of 4-(hydroxymethyl)-1-(3-propan-2-yloxyphenyl)pyrrolidin-2-one?
4-(hydroxymethyl)-1-(3-propan-2-yloxyphenyl)pyrrolidin-2-one has a molecular weight of 249.31 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-1-(3-propan-2-yloxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 168661998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).