1-(3-hydroxyazetidin-1-yl)-3,4,4-trimethylpentan-1-one

C11H21NO2 — CID 63832597

IUPAC1-(3-hydroxyazetidin-1-yl)-3,4,4-trimethylpentan-1-one
SMILESCC(CC(=O)N1CC(O)C1)C(C)(C)C
InChIInChI=1S/C11H21NO2/c1-8(11(2,3)4)5-10(14)12-6-9(13)7-12/h8-9,13H,5-7H2,1-4H3
InChIKeyIMNXDUNVOUEWSX-UHFFFAOYSA-N
MW199.29 g/mol
LogP1.26
Rot. Bonds2

About 1-(3-hydroxyazetidin-1-yl)-3,4,4-trimethylpentan-1-one

1-(3-hydroxyazetidin-1-yl)-3,4,4-trimethylpentan-1-one (PubChem CID 63832597) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is 1-(3-hydroxyazetidin-1-yl)-3,4,4-trimethylpentan-1-one.

Molecular Properties

Compound Name1-(3-hydroxyazetidin-1-yl)-3,4,4-trimethylpentan-1-one
PubChem CID63832597
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name1-(3-hydroxyazetidin-1-yl)-3,4,4-trimethylpentan-1-one
SMILESCC(CC(=O)N1CC(O)C1)C(C)(C)C
InChIInChI=1S/C11H21NO2/c1-8(11(2,3)4)5-10(14)12-6-9(13)7-12/h8-9,13H,5-7H2,1-4H3
InChIKeyIMNXDUNVOUEWSX-UHFFFAOYSA-N
XLogP1.26
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,5-dimethylpiperazin-1-yl)-3,4,4-trimethylpentan-1-one
CID 63871945
1-(3-bromo-4-methylpiperidin-1-yl)-3,4,4-trimethylpentan-1-one
CID 102962283
3,4,4-trimethyl-1-[(3S)-3-methylpiperazin-1-yl]pentan-1-one
CID 81427089
1-[(3S)-3-aminopyrrolidin-1-yl]-3,4,4-trimethylpentan-1-one;hydrochloride
CID 119934172
1-[3-(chloromethyl)pyrrolidin-1-yl]-3,4,4-trimethylpentan-1-one
CID 63833340
2-(tert-butylamino)-1-(3-hydroxyazetidin-1-yl)ethanone
CID 103782621
2-[4-(3,4,4-trimethylpentanoyl)piperazin-1-yl]propanoic acid
CID 63833922
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2,3,3-trimethylbutan-1-one
CID 131007907
(3R)-1-[(3R)-3-[[cyclopropylmethyl(methyl)amino]methyl]pyrrolidin-1-yl]-3,4,4-trimethylpentan-1-one
CID 97086384
1-[1-(3,4,4-trimethylpentanoyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79311252
1-(3-ethylsulfanylazepan-1-yl)-3,4,4-trimethylpentan-1-one
CID 86938379
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3,4,4-trimethylpentan-1-one
CID 81483865

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxyazetidin-1-yl)-3,4,4-trimethylpentan-1-one?
The IUPAC name of 1-(3-hydroxyazetidin-1-yl)-3,4,4-trimethylpentan-1-one (CID 63832597) is 1-(3-hydroxyazetidin-1-yl)-3,4,4-trimethylpentan-1-one.
What is the SMILES notation for 1-(3-hydroxyazetidin-1-yl)-3,4,4-trimethylpentan-1-one?
The canonical SMILES for 1-(3-hydroxyazetidin-1-yl)-3,4,4-trimethylpentan-1-one is CC(CC(=O)N1CC(O)C1)C(C)(C)C.
What is the InChIKey of 1-(3-hydroxyazetidin-1-yl)-3,4,4-trimethylpentan-1-one?
The InChIKey is IMNXDUNVOUEWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-8(11(2,3)4)5-10(14)12-6-9(13)7-12/h8-9,13H,5-7H2,1-4H3.
What are the key properties of 1-(3-hydroxyazetidin-1-yl)-3,4,4-trimethylpentan-1-one?
1-(3-hydroxyazetidin-1-yl)-3,4,4-trimethylpentan-1-one has a molecular weight of 199.29 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxyazetidin-1-yl)-3,4,4-trimethylpentan-1-one is sourced from PubChem (CID 63832597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).