1-[(3R)-3-[(6-chloro-3-pyridinyl)methyl]piperidin-1-yl]ethanone

C13H17ClN2O — CID 95804473

IUPAC1-[(3R)-3-[(6-chloro-3-pyridinyl)methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H](Cc2ccc(Cl)nc2)C1
InChIInChI=1S/C13H17ClN2O/c1-10(17)16-6-2-3-12(9-16)7-11-4-5-13(14)15-8-11/h4-5,8,12H,2-3,6-7,9H2,1H3/t12-/m1/s1
InChIKeyMSSZBKMFJKLMTC-GFCCVEGCSA-N
MW252.74 g/mol
LogP2.54
Rot. Bonds2

About 1-[(3R)-3-[(6-chloro-3-pyridinyl)methyl]piperidin-1-yl]ethanone

1-[(3R)-3-[(6-chloro-3-pyridinyl)methyl]piperidin-1-yl]ethanone (PubChem CID 95804473) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is 1-[(3R)-3-[(6-chloro-3-pyridinyl)methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-[(6-chloro-3-pyridinyl)methyl]piperidin-1-yl]ethanone
PubChem CID95804473
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name1-[(3R)-3-[(6-chloro-3-pyridinyl)methyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC[C@H](Cc2ccc(Cl)nc2)C1
InChIInChI=1S/C13H17ClN2O/c1-10(17)16-6-2-3-12(9-16)7-11-4-5-13(14)15-8-11/h4-5,8,12H,2-3,6-7,9H2,1H3/t12-/m1/s1
InChIKeyMSSZBKMFJKLMTC-GFCCVEGCSA-N
XLogP2.54
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[(4S)-4-[(6-chloro-3-pyridinyl)methyl]azepan-1-yl]ethanone
CID 95804799
1-[(3S)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]methyl]piperidin-1-yl]ethanone
CID 124958196
1-[(3R)-3-[[6-(4-methoxyphenyl)-3-pyridinyl]methyl]piperidin-1-yl]ethanone
CID 95821000
1-[(3S)-3-[(6-chloropyrazin-2-yl)methyl]piperidin-1-yl]ethanone
CID 95804488
1-[(3R)-3-[[6-(4,5-dimethyl-1,3-thiazol-2-yl)-3-pyridinyl]methyl]piperidin-1-yl]ethanone
CID 124964101
1-[(3S)-3-[[6-(2-propylpyrazol-3-yl)-3-pyridinyl]methyl]piperidin-1-yl]ethanone
CID 124958306
1-[(2R)-2-[2-(6-chloro-3-pyridinyl)ethyl]pyrrolidin-1-yl]ethanone
CID 95804801
1-[3-(pyridin-2-ylmethyl)piperidin-1-yl]ethanone
CID 110254207
1-[(3S)-3-[(5-phenyl-3-pyridinyl)methyl]piperidin-1-yl]ethanone
CID 95825281
2-(4-chloropyrazol-1-yl)-1-[3-[(6-methyl-3-pyridinyl)methyl]piperidin-1-yl]ethanone
CID 110103446
1-[(3S)-3-[[5-(pyrrolidine-1-carbonyl)-3-pyridinyl]methyl]piperidin-1-yl]ethanone
CID 95846939
1-[(3S)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]methyl]pyrrolidin-1-yl]ethanone
CID 124994449

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[(6-chloro-3-pyridinyl)methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[(3R)-3-[(6-chloro-3-pyridinyl)methyl]piperidin-1-yl]ethanone (CID 95804473) is 1-[(3R)-3-[(6-chloro-3-pyridinyl)methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R)-3-[(6-chloro-3-pyridinyl)methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3R)-3-[(6-chloro-3-pyridinyl)methyl]piperidin-1-yl]ethanone is CC(=O)N1CCC[C@H](Cc2ccc(Cl)nc2)C1.
What is the InChIKey of 1-[(3R)-3-[(6-chloro-3-pyridinyl)methyl]piperidin-1-yl]ethanone?
The InChIKey is MSSZBKMFJKLMTC-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-10(17)16-6-2-3-12(9-16)7-11-4-5-13(14)15-8-11/h4-5,8,12H,2-3,6-7,9H2,1H3/t12-/m1/s1.
What are the key properties of 1-[(3R)-3-[(6-chloro-3-pyridinyl)methyl]piperidin-1-yl]ethanone?
1-[(3R)-3-[(6-chloro-3-pyridinyl)methyl]piperidin-1-yl]ethanone has a molecular weight of 252.74 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[(6-chloro-3-pyridinyl)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 95804473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).