(2R)-2-chloro-1-[3-(hydroxymethyl)azetidin-1-yl]butan-1-one

C8H14ClNO2 — CID 129494862

IUPAC(2R)-2-chloro-1-[3-(hydroxymethyl)azetidin-1-yl]butan-1-one
SMILESCC[C@@H](Cl)C(=O)N1CC(CO)C1
InChIInChI=1S/C8H14ClNO2/c1-2-7(9)8(12)10-3-6(4-10)5-11/h6-7,11H,2-5H2,1H3/t7-/m1/s1
InChIKeyFBMBZNCGIMBLRP-SSDOTTSWSA-N
MW191.66 g/mol
LogP0.45
Rot. Bonds3

About (2R)-2-chloro-1-[3-(hydroxymethyl)azetidin-1-yl]butan-1-one

(2R)-2-chloro-1-[3-(hydroxymethyl)azetidin-1-yl]butan-1-one (PubChem CID 129494862) has the molecular formula C8H14ClNO2 and a molecular weight of 191.66 g/mol. Its IUPAC name is (2R)-2-chloro-1-[3-(hydroxymethyl)azetidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2R)-2-chloro-1-[3-(hydroxymethyl)azetidin-1-yl]butan-1-one
PubChem CID129494862
Molecular FormulaC8H14ClNO2
Molecular Weight191.66 g/mol
Exact Mass191.07
IUPAC Name(2R)-2-chloro-1-[3-(hydroxymethyl)azetidin-1-yl]butan-1-one
SMILESCC[C@@H](Cl)C(=O)N1CC(CO)C1
InChIInChI=1S/C8H14ClNO2/c1-2-7(9)8(12)10-3-6(4-10)5-11/h6-7,11H,2-5H2,1H3/t7-/m1/s1
InChIKeyFBMBZNCGIMBLRP-SSDOTTSWSA-N
XLogP0.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.66
LogP ≤ 50.45
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

(2S)-2-chloro-1-(3-hydroxyazetidin-1-yl)butan-1-one
CID 129495116
2-chloro-1-(3-hydroxyazetidin-1-yl)butan-1-one
CID 121201266
(2S)-2-chloro-1-[3-(hydroxymethyl)azetidin-1-yl]propan-1-one
CID 129413753
(2S)-2-chloro-1-(4-methylpiperidin-1-yl)butan-1-one
CID 129497057
2-chloro-1-[3-(difluoromethyl)pyrrolidin-1-yl]butan-1-one
CID 121201142
2-chloro-1-(4-hydroxy-3-methylpiperidin-1-yl)butan-1-one
CID 121202919
(2R)-2-chloro-1-(3,3-difluoroazetidin-1-yl)butan-1-one
CID 129493863
2-chloro-1-morpholin-4-ylbutan-1-one
CID 62226878
2-ethyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 62371308
(2S)-2-chloro-1-[(3S,4S)-3-(cyclopropylmethyl)-4-hydroxypiperidin-1-yl]butan-1-one
CID 129497278
1-[(2S)-2-chlorobutanoyl]piperidine-4-carboxamide
CID 129497512
(2S)-2-chloro-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one
CID 129494463

Frequently Asked Questions

What is the IUPAC name of (2R)-2-chloro-1-[3-(hydroxymethyl)azetidin-1-yl]butan-1-one?
The IUPAC name of (2R)-2-chloro-1-[3-(hydroxymethyl)azetidin-1-yl]butan-1-one (CID 129494862) is (2R)-2-chloro-1-[3-(hydroxymethyl)azetidin-1-yl]butan-1-one.
What is the SMILES notation for (2R)-2-chloro-1-[3-(hydroxymethyl)azetidin-1-yl]butan-1-one?
The canonical SMILES for (2R)-2-chloro-1-[3-(hydroxymethyl)azetidin-1-yl]butan-1-one is CC[C@@H](Cl)C(=O)N1CC(CO)C1.
What is the InChIKey of (2R)-2-chloro-1-[3-(hydroxymethyl)azetidin-1-yl]butan-1-one?
The InChIKey is FBMBZNCGIMBLRP-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H14ClNO2/c1-2-7(9)8(12)10-3-6(4-10)5-11/h6-7,11H,2-5H2,1H3/t7-/m1/s1.
What are the key properties of (2R)-2-chloro-1-[3-(hydroxymethyl)azetidin-1-yl]butan-1-one?
(2R)-2-chloro-1-[3-(hydroxymethyl)azetidin-1-yl]butan-1-one has a molecular weight of 191.66 g/mol, XLogP of 0.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-chloro-1-[3-(hydroxymethyl)azetidin-1-yl]butan-1-one is sourced from PubChem (CID 129494862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).