2-chloro-1-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]propan-1-one

C9H16ClNO2 — CID 130802714

IUPAC2-chloro-1-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]propan-1-one
SMILESCC(Cl)C(=O)N1C[C@@H](C)C[C@@H](O)C1
InChIInChI=1S/C9H16ClNO2/c1-6-3-8(12)5-11(4-6)9(13)7(2)10/h6-8,12H,3-5H2,1-2H3/t6-,7?,8+/m0/s1
InChIKeyDJXLJLXMQWMUES-YPVSKDHRSA-N
MW205.69 g/mol
LogP0.84
Rot. Bonds1

About 2-chloro-1-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]propan-1-one

2-chloro-1-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]propan-1-one (PubChem CID 130802714) has the molecular formula C9H16ClNO2 and a molecular weight of 205.69 g/mol. Its IUPAC name is 2-chloro-1-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-chloro-1-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]propan-1-one
PubChem CID130802714
Molecular FormulaC9H16ClNO2
Molecular Weight205.69 g/mol
Exact Mass205.09
IUPAC Name2-chloro-1-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]propan-1-one
SMILESCC(Cl)C(=O)N1C[C@@H](C)C[C@@H](O)C1
InChIInChI=1S/C9H16ClNO2/c1-6-3-8(12)5-11(4-6)9(13)7(2)10/h6-8,12H,3-5H2,1-2H3/t6-,7?,8+/m0/s1
InChIKeyDJXLJLXMQWMUES-YPVSKDHRSA-N
XLogP0.84
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.69
LogP ≤ 50.84
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

(2R)-2-chloro-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 8000847
1-(3-hydroxy-5-methylpiperidin-1-yl)-2-methylpropan-1-one
CID 130871830
3-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]-2-methyl-3-oxopropanoic acid
CID 130943626
(3R,5S)-3-hydroxy-5-methyl-N-propan-2-ylpiperidine-1-carboxamide
CID 130900909
(2S)-2-chloro-1-[(3R)-3-methylpiperidin-1-yl]propan-1-one
CID 7063314
(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
1,2-bis(3,5-dimethylpiperidin-1-yl)propan-1-one
CID 134062663
(2S)-2-chloro-1-[3-(hydroxymethyl)azetidin-1-yl]propan-1-one
CID 129413753
(2S)-1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-2-chloropropan-1-one
CID 129497443
2-chloro-1-pyrrolidin-1-ylpropan-1-one
CID 3276100
1-(3,5-dimethylpiperidin-1-yl)-2,2-difluoroethanone
CID 103600565

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]propan-1-one?
The IUPAC name of 2-chloro-1-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]propan-1-one (CID 130802714) is 2-chloro-1-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-chloro-1-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]propan-1-one?
The canonical SMILES for 2-chloro-1-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]propan-1-one is CC(Cl)C(=O)N1C[C@@H](C)C[C@@H](O)C1.
What is the InChIKey of 2-chloro-1-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]propan-1-one?
The InChIKey is DJXLJLXMQWMUES-YPVSKDHRSA-N. The full InChI is InChI=1S/C9H16ClNO2/c1-6-3-8(12)5-11(4-6)9(13)7(2)10/h6-8,12H,3-5H2,1-2H3/t6-,7?,8+/m0/s1.
What are the key properties of 2-chloro-1-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]propan-1-one?
2-chloro-1-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]propan-1-one has a molecular weight of 205.69 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[(3R,5S)-3-hydroxy-5-methylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 130802714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).