2-chloro-1-(4-hydroxy-3-methylpiperidin-1-yl)butan-1-one

C10H18ClNO2 — CID 121202919

IUPAC2-chloro-1-(4-hydroxy-3-methylpiperidin-1-yl)butan-1-one
SMILESCCC(Cl)C(=O)N1CCC(O)C(C)C1
InChIInChI=1S/C10H18ClNO2/c1-3-8(11)10(14)12-5-4-9(13)7(2)6-12/h7-9,13H,3-6H2,1-2H3
InChIKeyWSVKIWAJLAPFTR-UHFFFAOYSA-N
MW219.71 g/mol
LogP1.23
Rot. Bonds2

About 2-chloro-1-(4-hydroxy-3-methylpiperidin-1-yl)butan-1-one

2-chloro-1-(4-hydroxy-3-methylpiperidin-1-yl)butan-1-one (PubChem CID 121202919) has the molecular formula C10H18ClNO2 and a molecular weight of 219.71 g/mol. Its IUPAC name is 2-chloro-1-(4-hydroxy-3-methylpiperidin-1-yl)butan-1-one.

Molecular Properties

Compound Name2-chloro-1-(4-hydroxy-3-methylpiperidin-1-yl)butan-1-one
PubChem CID121202919
Molecular FormulaC10H18ClNO2
Molecular Weight219.71 g/mol
Exact Mass219.10
IUPAC Name2-chloro-1-(4-hydroxy-3-methylpiperidin-1-yl)butan-1-one
SMILESCCC(Cl)C(=O)N1CCC(O)C(C)C1
InChIInChI=1S/C10H18ClNO2/c1-3-8(11)10(14)12-5-4-9(13)7(2)6-12/h7-9,13H,3-6H2,1-2H3
InChIKeyWSVKIWAJLAPFTR-UHFFFAOYSA-N
XLogP1.23
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.71
LogP ≤ 51.23
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-[(3S,4S)-3-(cyclopropylmethyl)-4-hydroxypiperidin-1-yl]butan-1-one
CID 129497278
1-(4-hydroxy-3-methylpiperidin-1-yl)-2-propylpentan-1-one
CID 114501573
(2S)-2-chloro-1-(4-methylpiperidin-1-yl)butan-1-one
CID 129497057
(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-amino-1-(4-hydroxy-3-methylpiperidin-1-yl)-3-methylpentan-1-one
CID 104940920
2-chloro-1-[3-(difluoromethyl)pyrrolidin-1-yl]butan-1-one
CID 121201142
2-amino-1-(4-hydroxy-3-methylpiperidin-1-yl)pentan-1-one
CID 114678311
(2S)-2-amino-1-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]propan-1-one
CID 129380985
2-chloro-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 114678152
3-amino-4-(4-hydroxy-3-methylpiperidin-1-yl)-4-oxobutanoic acid
CID 114678426
1-[(3S,4R)-4-hydroxy-3-methylpiperidin-1-yl]ethanone
CID 129394019

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4-hydroxy-3-methylpiperidin-1-yl)butan-1-one?
The IUPAC name of 2-chloro-1-(4-hydroxy-3-methylpiperidin-1-yl)butan-1-one (CID 121202919) is 2-chloro-1-(4-hydroxy-3-methylpiperidin-1-yl)butan-1-one.
What is the SMILES notation for 2-chloro-1-(4-hydroxy-3-methylpiperidin-1-yl)butan-1-one?
The canonical SMILES for 2-chloro-1-(4-hydroxy-3-methylpiperidin-1-yl)butan-1-one is CCC(Cl)C(=O)N1CCC(O)C(C)C1.
What is the InChIKey of 2-chloro-1-(4-hydroxy-3-methylpiperidin-1-yl)butan-1-one?
The InChIKey is WSVKIWAJLAPFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClNO2/c1-3-8(11)10(14)12-5-4-9(13)7(2)6-12/h7-9,13H,3-6H2,1-2H3.
What are the key properties of 2-chloro-1-(4-hydroxy-3-methylpiperidin-1-yl)butan-1-one?
2-chloro-1-(4-hydroxy-3-methylpiperidin-1-yl)butan-1-one has a molecular weight of 219.71 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4-hydroxy-3-methylpiperidin-1-yl)butan-1-one is sourced from PubChem (CID 121202919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).