1-(3,3-dimethyl-2-oxopentanoyl)azetidine-2-carboxylic acid;methanol

C12H21NO5 — CID 142038722

IUPAC1-(3,3-dimethyl-2-oxopentanoyl)azetidine-2-carboxylic acid;methanol
SMILESCCC(C)(C)C(=O)C(=O)N1CCC1C(=O)O.CO
InChIInChI=1S/C11H17NO4.CH4O/c1-4-11(2,3)8(13)9(14)12-6-5-7(12)10(15)16;1-2/h7H,4-6H2,1-3H3,(H,15,16);2H,1H3
InChIKeyPDBLLIRMSLRROI-UHFFFAOYSA-N
MW259.30 g/mol
LogP0.29
Rot. Bonds4

About 1-(3,3-dimethyl-2-oxopentanoyl)azetidine-2-carboxylic acid;methanol

1-(3,3-dimethyl-2-oxopentanoyl)azetidine-2-carboxylic acid;methanol (PubChem CID 142038722) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is 1-(3,3-dimethyl-2-oxopentanoyl)azetidine-2-carboxylic acid;methanol.

Molecular Properties

Compound Name1-(3,3-dimethyl-2-oxopentanoyl)azetidine-2-carboxylic acid;methanol
PubChem CID142038722
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name1-(3,3-dimethyl-2-oxopentanoyl)azetidine-2-carboxylic acid;methanol
SMILESCCC(C)(C)C(=O)C(=O)N1CCC1C(=O)O.CO
InChIInChI=1S/C11H17NO4.CH4O/c1-4-11(2,3)8(13)9(14)12-6-5-7(12)10(15)16;1-2/h7H,4-6H2,1-3H3,(H,15,16);2H,1H3
InChIKeyPDBLLIRMSLRROI-UHFFFAOYSA-N
XLogP0.29
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R)-1-(3,3-dimethyl-2-oxopentanoyl)azetidine-2,4-dicarboxylic acid
CID 12967592
1-(3,3-Dimethyl-2-oxopentanoyl)azetidine-2,2-dicarboxylic acid
CID 18612431
(2S)-1-(1,2-Dioxo-3,3-dimethylpentyl)azetidine-2-carboxylic acid
CID 59049304
(2S,4S)-1-(3,3-dimethyl-2-oxopentanoyl)azetidine-2,4-dicarboxylic acid
CID 59049312
(2R,4R)-1-(3,3-dimethyl-2-oxopentanoyl)azetidine-2,4-dicarboxylic acid
CID 59049319
(2S)-Methyl-1-(1,2-dioxo-3,3-dimethylpentyl)-azetidine-2-carboxylate
CID 59049321
(2S,4S)-1-(3,3-dimethyl-2-oxopentanoyl)-2,3-dimethylazetidine-2,4-dicarboxylic acid
CID 70032653
(2S,4R)-1-(3,3-dimethyl-2-oxopentanoyl)-2,3-dimethylazetidine-2,4-dicarboxylic acid
CID 70032914
(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-2-methylazetidine-2-carboxylic acid
CID 70034315
(2R,4R)-1-(3,3-dimethyl-2-oxopentanoyl)-2,3-dimethylazetidine-2,4-dicarboxylic acid
CID 70035256
(2S)-1-(3,3-dimethyl-2-oxobutanoyl)azetidine-2-carboxylic acid
CID 70036336
1-(3,3-Dimethyl-2-oxopentanoyl)-2,3-dimethylazetidine-2,4-dicarboxylic acid
CID 70096082

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethyl-2-oxopentanoyl)azetidine-2-carboxylic acid;methanol?
The IUPAC name of 1-(3,3-dimethyl-2-oxopentanoyl)azetidine-2-carboxylic acid;methanol (CID 142038722) is 1-(3,3-dimethyl-2-oxopentanoyl)azetidine-2-carboxylic acid;methanol.
What is the SMILES notation for 1-(3,3-dimethyl-2-oxopentanoyl)azetidine-2-carboxylic acid;methanol?
The canonical SMILES for 1-(3,3-dimethyl-2-oxopentanoyl)azetidine-2-carboxylic acid;methanol is CCC(C)(C)C(=O)C(=O)N1CCC1C(=O)O.CO.
What is the InChIKey of 1-(3,3-dimethyl-2-oxopentanoyl)azetidine-2-carboxylic acid;methanol?
The InChIKey is PDBLLIRMSLRROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4.CH4O/c1-4-11(2,3)8(13)9(14)12-6-5-7(12)10(15)16;1-2/h7H,4-6H2,1-3H3,(H,15,16);2H,1H3.
What are the key properties of 1-(3,3-dimethyl-2-oxopentanoyl)azetidine-2-carboxylic acid;methanol?
1-(3,3-dimethyl-2-oxopentanoyl)azetidine-2-carboxylic acid;methanol has a molecular weight of 259.30 g/mol, XLogP of 0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-2-oxopentanoyl)azetidine-2-carboxylic acid;methanol is sourced from PubChem (CID 142038722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).