1-[3-(hydroxymethyl)-3-methylazetidin-1-yl]-2-(3-methylphenyl)ethane-1,2-dione

C14H17NO3 — CID 146139971

IUPAC1-[3-(hydroxymethyl)-3-methylazetidin-1-yl]-2-(3-methylphenyl)ethane-1,2-dione
SMILESCc1cccc(C(=O)C(=O)N2CC(C)(CO)C2)c1
InChIInChI=1S/C14H17NO3/c1-10-4-3-5-11(6-10)12(17)13(18)15-7-14(2,8-15)9-16/h3-6,16H,7-9H2,1-2H3
InChIKeyZIGSBYOJVVCPFK-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.02
Rot. Bonds3

About 1-[3-(hydroxymethyl)-3-methylazetidin-1-yl]-2-(3-methylphenyl)ethane-1,2-dione

1-[3-(hydroxymethyl)-3-methylazetidin-1-yl]-2-(3-methylphenyl)ethane-1,2-dione (PubChem CID 146139971) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)-3-methylazetidin-1-yl]-2-(3-methylphenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)-3-methylazetidin-1-yl]-2-(3-methylphenyl)ethane-1,2-dione
PubChem CID146139971
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name1-[3-(hydroxymethyl)-3-methylazetidin-1-yl]-2-(3-methylphenyl)ethane-1,2-dione
SMILESCc1cccc(C(=O)C(=O)N2CC(C)(CO)C2)c1
InChIInChI=1S/C14H17NO3/c1-10-4-3-5-11(6-10)12(17)13(18)15-7-14(2,8-15)9-16/h3-6,16H,7-9H2,1-2H3
InChIKeyZIGSBYOJVVCPFK-UHFFFAOYSA-N
XLogP1.02
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 7418
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bis(3-methylphenyl)methanone
CID 17848
3-ethyl-1-(3-methylbenzoyl)pyrrolidine-3-carboxylic acid
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3-(4,4-dimethylpiperidin-1-yl)-1-(3-methylphenyl)propan-1-one
CID 55156322
(3R)-1-(3-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257324
3-(4-hydroxy-4-methylpiperidin-1-yl)-1-(3-methylphenyl)propan-1-one
CID 81103969
2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-1-(3-methylphenyl)ethanone
CID 107223640
3-methyl-1-(3-methylphenyl)butane-1,2-dione
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N-[1-(hydroxymethyl)cyclohexyl]-3-methylbenzamide
CID 62520382

Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)-3-methylazetidin-1-yl]-2-(3-methylphenyl)ethane-1,2-dione?
The IUPAC name of 1-[3-(hydroxymethyl)-3-methylazetidin-1-yl]-2-(3-methylphenyl)ethane-1,2-dione (CID 146139971) is 1-[3-(hydroxymethyl)-3-methylazetidin-1-yl]-2-(3-methylphenyl)ethane-1,2-dione.
What is the SMILES notation for 1-[3-(hydroxymethyl)-3-methylazetidin-1-yl]-2-(3-methylphenyl)ethane-1,2-dione?
The canonical SMILES for 1-[3-(hydroxymethyl)-3-methylazetidin-1-yl]-2-(3-methylphenyl)ethane-1,2-dione is Cc1cccc(C(=O)C(=O)N2CC(C)(CO)C2)c1.
What is the InChIKey of 1-[3-(hydroxymethyl)-3-methylazetidin-1-yl]-2-(3-methylphenyl)ethane-1,2-dione?
The InChIKey is ZIGSBYOJVVCPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-10-4-3-5-11(6-10)12(17)13(18)15-7-14(2,8-15)9-16/h3-6,16H,7-9H2,1-2H3.
What are the key properties of 1-[3-(hydroxymethyl)-3-methylazetidin-1-yl]-2-(3-methylphenyl)ethane-1,2-dione?
1-[3-(hydroxymethyl)-3-methylazetidin-1-yl]-2-(3-methylphenyl)ethane-1,2-dione has a molecular weight of 247.29 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)-3-methylazetidin-1-yl]-2-(3-methylphenyl)ethane-1,2-dione is sourced from PubChem (CID 146139971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).