(2S)-2-chloro-1-(3-hydroxyazetidin-1-yl)butan-1-one

C7H12ClNO2 — CID 129495116

IUPAC(2S)-2-chloro-1-(3-hydroxyazetidin-1-yl)butan-1-one
SMILESCC[C@H](Cl)C(=O)N1CC(O)C1
InChIInChI=1S/C7H12ClNO2/c1-2-6(8)7(11)9-3-5(10)4-9/h5-6,10H,2-4H2,1H3/t6-/m0/s1
InChIKeyFWKKTKIWRXLJCX-LURJTMIESA-N
MW177.63 g/mol
LogP0.21
Rot. Bonds2

About (2S)-2-chloro-1-(3-hydroxyazetidin-1-yl)butan-1-one

(2S)-2-chloro-1-(3-hydroxyazetidin-1-yl)butan-1-one (PubChem CID 129495116) has the molecular formula C7H12ClNO2 and a molecular weight of 177.63 g/mol. Its IUPAC name is (2S)-2-chloro-1-(3-hydroxyazetidin-1-yl)butan-1-one.

Molecular Properties

Compound Name(2S)-2-chloro-1-(3-hydroxyazetidin-1-yl)butan-1-one
PubChem CID129495116
Molecular FormulaC7H12ClNO2
Molecular Weight177.63 g/mol
Exact Mass177.06
IUPAC Name(2S)-2-chloro-1-(3-hydroxyazetidin-1-yl)butan-1-one
SMILESCC[C@H](Cl)C(=O)N1CC(O)C1
InChIInChI=1S/C7H12ClNO2/c1-2-6(8)7(11)9-3-5(10)4-9/h5-6,10H,2-4H2,1H3/t6-/m0/s1
InChIKeyFWKKTKIWRXLJCX-LURJTMIESA-N
XLogP0.21
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.63
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-(3-hydroxyazetidin-1-yl)butan-1-one
CID 121201266
(2R)-2-chloro-1-[3-(hydroxymethyl)azetidin-1-yl]butan-1-one
CID 129494862
2-chloro-1-(4-hydroxy-3-methylpiperidin-1-yl)butan-1-one
CID 121202919
2-chloro-1-[3-(difluoromethyl)pyrrolidin-1-yl]butan-1-one
CID 121201142
2-bromo-1-(3-hydroxyazetidin-1-yl)butan-1-one
CID 107216545
(2S)-2-chloro-1-[(3S,4S)-3-(cyclopropylmethyl)-4-hydroxypiperidin-1-yl]butan-1-one
CID 129497278
(2S)-2-chloro-1-(4-methylpiperidin-1-yl)butan-1-one
CID 129497057
(2S,3S)-2-amino-1-(3-hydroxyazetidin-1-yl)-3-methylpentan-1-one
CID 103950797
2-ethyl-1-(3-hydroxyazetidin-1-yl)hexan-1-one
CID 63106212
2-chloro-1-morpholin-4-ylbutan-1-one
CID 62226878
(2R)-2-chloro-1-(3,3-difluoroazetidin-1-yl)butan-1-one
CID 129493863
2-chloro-1-(3-hydroxy-4-imidazol-1-ylpyrrolidin-1-yl)butan-1-one
CID 121203985

Frequently Asked Questions

What is the IUPAC name of (2S)-2-chloro-1-(3-hydroxyazetidin-1-yl)butan-1-one?
The IUPAC name of (2S)-2-chloro-1-(3-hydroxyazetidin-1-yl)butan-1-one (CID 129495116) is (2S)-2-chloro-1-(3-hydroxyazetidin-1-yl)butan-1-one.
What is the SMILES notation for (2S)-2-chloro-1-(3-hydroxyazetidin-1-yl)butan-1-one?
The canonical SMILES for (2S)-2-chloro-1-(3-hydroxyazetidin-1-yl)butan-1-one is CC[C@H](Cl)C(=O)N1CC(O)C1.
What is the InChIKey of (2S)-2-chloro-1-(3-hydroxyazetidin-1-yl)butan-1-one?
The InChIKey is FWKKTKIWRXLJCX-LURJTMIESA-N. The full InChI is InChI=1S/C7H12ClNO2/c1-2-6(8)7(11)9-3-5(10)4-9/h5-6,10H,2-4H2,1H3/t6-/m0/s1.
What are the key properties of (2S)-2-chloro-1-(3-hydroxyazetidin-1-yl)butan-1-one?
(2S)-2-chloro-1-(3-hydroxyazetidin-1-yl)butan-1-one has a molecular weight of 177.63 g/mol, XLogP of 0.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-chloro-1-(3-hydroxyazetidin-1-yl)butan-1-one is sourced from PubChem (CID 129495116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).