4-(3-hydroxy-3-propylazetidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid

C12H21NO4 — CID 107214583

IUPAC4-(3-hydroxy-3-propylazetidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid
SMILESCCCC1(O)CN(C(=O)CC(C)(C)C(=O)O)C1
InChIInChI=1S/C12H21NO4/c1-4-5-12(17)7-13(8-12)9(14)6-11(2,3)10(15)16/h17H,4-8H2,1-3H3,(H,15,16)
InChIKeyXTJBFFVOBMRZET-UHFFFAOYSA-N
MW243.30 g/mol
LogP0.86
Rot. Bonds5

About 4-(3-hydroxy-3-propylazetidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid

4-(3-hydroxy-3-propylazetidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 107214583) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 4-(3-hydroxy-3-propylazetidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-hydroxy-3-propylazetidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid
PubChem CID107214583
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name4-(3-hydroxy-3-propylazetidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid
SMILESCCCC1(O)CN(C(=O)CC(C)(C)C(=O)O)C1
InChIInChI=1S/C12H21NO4/c1-4-5-12(17)7-13(8-12)9(14)6-11(2,3)10(15)16/h17H,4-8H2,1-3H3,(H,15,16)
InChIKeyXTJBFFVOBMRZET-UHFFFAOYSA-N
XLogP0.86
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(3-hydroxy-3-propylazetidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-hydroxy-3-propylazetidin-1-yl)-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 112603201
3-chloro-1-(3-hydroxy-3-propylazetidin-1-yl)propan-1-one
CID 107216677
4-amino-1-(3-hydroxy-3-propylazetidin-1-yl)butan-1-one
CID 107219960
2-(1-aminocyclobutyl)-1-(3-hydroxy-3-propylazetidin-1-yl)ethanone
CID 107219978
4-(3,3-dimethylpiperidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 65300164
2-amino-1-(3-hydroxy-3-propylazetidin-1-yl)-2-methylpentan-1-one
CID 107219893
(1-aminocyclobutyl)-(3-hydroxy-3-propylazetidin-1-yl)methanone
CID 107219940
4-(3,3-difluoropiperidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 116991467
4-(8-azaspiro[4.5]decan-8-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 65299813
4-(3-tert-butylpyrrolidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 113417042
4-(4-methoxypiperidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 65297955
4-[4-(ethylcarbamoyl)piperidin-1-yl]-2,2-dimethyl-4-oxobutanoic acid
CID 65302523

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-3-propylazetidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(3-hydroxy-3-propylazetidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid (CID 107214583) is 4-(3-hydroxy-3-propylazetidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-hydroxy-3-propylazetidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(3-hydroxy-3-propylazetidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid is CCCC1(O)CN(C(=O)CC(C)(C)C(=O)O)C1.
What is the InChIKey of 4-(3-hydroxy-3-propylazetidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is XTJBFFVOBMRZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-4-5-12(17)7-13(8-12)9(14)6-11(2,3)10(15)16/h17H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 4-(3-hydroxy-3-propylazetidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid?
4-(3-hydroxy-3-propylazetidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 243.30 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-3-propylazetidin-1-yl)-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 107214583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).