ethyl 1-[4-(chloromethyl)benzoyl]piperidine-4-carboxylate

C16H20ClNO3 — CID 43333531

IUPACethyl 1-[4-(chloromethyl)benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccc(CCl)cc2)CC1
InChIInChI=1S/C16H20ClNO3/c1-2-21-16(20)14-7-9-18(10-8-14)15(19)13-5-3-12(11-17)4-6-13/h3-6,14H,2,7-11H2,1H3
InChIKeyPUUFPEHBCCGYPE-UHFFFAOYSA-N
MW309.79 g/mol
LogP2.84
Rot. Bonds4

About ethyl 1-[4-(chloromethyl)benzoyl]piperidine-4-carboxylate

ethyl 1-[4-(chloromethyl)benzoyl]piperidine-4-carboxylate (PubChem CID 43333531) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is ethyl 1-[4-(chloromethyl)benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(chloromethyl)benzoyl]piperidine-4-carboxylate
PubChem CID43333531
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Nameethyl 1-[4-(chloromethyl)benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccc(CCl)cc2)CC1
InChIInChI=1S/C16H20ClNO3/c1-2-21-16(20)14-7-9-18(10-8-14)15(19)13-5-3-12(11-17)4-6-13/h3-6,14H,2,7-11H2,1H3
InChIKeyPUUFPEHBCCGYPE-UHFFFAOYSA-N
XLogP2.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[3-(chloromethyl)benzoyl]piperidine-4-carboxylate
CID 43156402
ethyl 1-[4-(imidazol-1-ylmethyl)benzoyl]piperidine-4-carboxylate
CID 43923306
ethyl 1-[4-[(4-methylphenyl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate
CID 3470686
ethyl 1-(4-pentoxybenzoyl)piperidine-4-carboxylate
CID 17230839
ethyl 1-[4-(morpholin-4-ylsulfonylmethyl)benzoyl]piperidine-4-carboxylate
CID 92671777
ethyl 1-(6-hydroxynaphthalene-2-carbonyl)piperidine-4-carboxylate
CID 134222495
ethyl 1-(2-methylpyrimidine-5-carbonyl)piperidine-4-carboxylate
CID 155405233
ethyl 1-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate
CID 27554830
ethyl 1-(1,3-benzodioxole-5-carbonyl)piperidine-4-carboxylate
CID 660812
octyl 1-(4-ethylbenzoyl)piperidine-4-carboxylate
CID 91737596
ethyl 1-[4-(dipropylsulfamoyl)benzoyl]piperidine-4-carboxylate
CID 44533421
ethyl 1-(pyridine-3-carbonyl)piperidine-4-carboxylate
CID 2303084

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(chloromethyl)benzoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-(chloromethyl)benzoyl]piperidine-4-carboxylate (CID 43333531) is ethyl 1-[4-(chloromethyl)benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(chloromethyl)benzoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(chloromethyl)benzoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2ccc(CCl)cc2)CC1.
What is the InChIKey of ethyl 1-[4-(chloromethyl)benzoyl]piperidine-4-carboxylate?
The InChIKey is PUUFPEHBCCGYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-2-21-16(20)14-7-9-18(10-8-14)15(19)13-5-3-12(11-17)4-6-13/h3-6,14H,2,7-11H2,1H3.
What are the key properties of ethyl 1-[4-(chloromethyl)benzoyl]piperidine-4-carboxylate?
ethyl 1-[4-(chloromethyl)benzoyl]piperidine-4-carboxylate has a molecular weight of 309.79 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(chloromethyl)benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 43333531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).