1-benzoylpiperidine-3-carbonyl chloride

C13H14ClNO2 — CID 15718173

IUPAC1-benzoylpiperidine-3-carbonyl chloride
SMILESO=C(Cl)C1CCCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C13H14ClNO2/c14-12(16)11-7-4-8-15(9-11)13(17)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2
InChIKeyDVRSAWDMXKCRLI-UHFFFAOYSA-N
MW251.71 g/mol
LogP2.30
Rot. Bonds2

About 1-benzoylpiperidine-3-carbonyl chloride

1-benzoylpiperidine-3-carbonyl chloride (PubChem CID 15718173) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is 1-benzoylpiperidine-3-carbonyl chloride.

Molecular Properties

Compound Name1-benzoylpiperidine-3-carbonyl chloride
PubChem CID15718173
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Name1-benzoylpiperidine-3-carbonyl chloride
SMILESO=C(Cl)C1CCCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C13H14ClNO2/c14-12(16)11-7-4-8-15(9-11)13(17)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2
InChIKeyDVRSAWDMXKCRLI-UHFFFAOYSA-N
XLogP2.30
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-fluoropiperidin-1-yl)-phenylmethanone
CID 167717341
(3S)-1-benzoylpyrrolidine-3-carboxylic acid
CID 92614961
4-(1-benzoylpiperidine-3-carbonyl)benzonitrile
CID 142430135
3-carbonochloridoylpiperidine-1-carboxylic acid
CID 87707523
1-benzoylpiperidine-3-sulfonyl chloride
CID 75480400
propyl 1-benzoylpiperidine-3-carboxylate
CID 57315331
4-[(1-benzoylpiperidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 119229696
1-benzoyl-N-(4-hydroxycyclohexyl)piperidine-3-carboxamide
CID 69258968
(2S)-2-[(1-benzoylpiperidine-3-carbonyl)amino]propanoic acid
CID 119238223
(5-hydroxyazocan-1-yl)-phenylmethanone
CID 165346872
phenyl(piperidin-1-yl)methanone;sulfuryl dichloride
CID 174601511
phenyl-(3-pyrrolidin-1-ylsulfonylpiperidin-1-yl)methanone
CID 75474346

Frequently Asked Questions

What is the IUPAC name of 1-benzoylpiperidine-3-carbonyl chloride?
The IUPAC name of 1-benzoylpiperidine-3-carbonyl chloride (CID 15718173) is 1-benzoylpiperidine-3-carbonyl chloride.
What is the SMILES notation for 1-benzoylpiperidine-3-carbonyl chloride?
The canonical SMILES for 1-benzoylpiperidine-3-carbonyl chloride is O=C(Cl)C1CCCN(C(=O)c2ccccc2)C1.
What is the InChIKey of 1-benzoylpiperidine-3-carbonyl chloride?
The InChIKey is DVRSAWDMXKCRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c14-12(16)11-7-4-8-15(9-11)13(17)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2.
What are the key properties of 1-benzoylpiperidine-3-carbonyl chloride?
1-benzoylpiperidine-3-carbonyl chloride has a molecular weight of 251.71 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoylpiperidine-3-carbonyl chloride is sourced from PubChem (CID 15718173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).