ethyl 1-[3-(chloromethyl)benzoyl]piperidine-4-carboxylate

C16H20ClNO3 — CID 43156402

IUPACethyl 1-[3-(chloromethyl)benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cccc(CCl)c2)CC1
InChIInChI=1S/C16H20ClNO3/c1-2-21-16(20)13-6-8-18(9-7-13)15(19)14-5-3-4-12(10-14)11-17/h3-5,10,13H,2,6-9,11H2,1H3
InChIKeyDYAVRDPDQDXOIJ-UHFFFAOYSA-N
MW309.79 g/mol
LogP2.84
Rot. Bonds4

About ethyl 1-[3-(chloromethyl)benzoyl]piperidine-4-carboxylate

ethyl 1-[3-(chloromethyl)benzoyl]piperidine-4-carboxylate (PubChem CID 43156402) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is ethyl 1-[3-(chloromethyl)benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(chloromethyl)benzoyl]piperidine-4-carboxylate
PubChem CID43156402
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Nameethyl 1-[3-(chloromethyl)benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cccc(CCl)c2)CC1
InChIInChI=1S/C16H20ClNO3/c1-2-21-16(20)13-6-8-18(9-7-13)15(19)14-5-3-4-12(10-14)11-17/h3-5,10,13H,2,6-9,11H2,1H3
InChIKeyDYAVRDPDQDXOIJ-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'}

Analyze ethyl 1-[3-(chloromethyl)benzoyl]piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-[3-[(3-hydroxyphenyl)methyl]benzoyl]piperidine-4-carboxylate
CID 143311863
ethyl 1-[4-(chloromethyl)benzoyl]piperidine-4-carboxylate
CID 43333531
1-[3-(chloromethyl)benzoyl]piperidine-4-carboxamide
CID 43333364
ethyl 1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-4-carboxylate
CID 39891416
ethyl 1-(3-acetyloxybenzoyl)piperidine-4-carboxylate
CID 6457246
ethyl 1-(3-pyrrol-1-ylbenzoyl)piperidine-4-carboxylate
CID 35512692
[3-(chloromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 2794604
[3-(chloromethyl)phenyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106835706
ethyl 1-[3-(difluoromethoxy)benzoyl]piperidine-4-carboxylate
CID 51072598
[3-(chloromethyl)phenyl]-piperidin-1-ylmethanone
CID 10014405
[4-[3-(chloromethyl)benzoyl]piperazin-1-yl]-cyclopropylmethanone
CID 60950033
ethyl 1-[3-[(4-fluorophenyl)methoxy]benzoyl]piperidine-4-carboxylate
CID 51110016

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(chloromethyl)benzoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-(chloromethyl)benzoyl]piperidine-4-carboxylate (CID 43156402) is ethyl 1-[3-(chloromethyl)benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(chloromethyl)benzoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(chloromethyl)benzoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cccc(CCl)c2)CC1.
What is the InChIKey of ethyl 1-[3-(chloromethyl)benzoyl]piperidine-4-carboxylate?
The InChIKey is DYAVRDPDQDXOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-2-21-16(20)13-6-8-18(9-7-13)15(19)14-5-3-4-12(10-14)11-17/h3-5,10,13H,2,6-9,11H2,1H3.
What are the key properties of ethyl 1-[3-(chloromethyl)benzoyl]piperidine-4-carboxylate?
ethyl 1-[3-(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-[3-(chloromethyl)benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 43156402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).