ethyl 1-(2-chloroacetyl)piperidine-3-carboxylate

C10H16ClNO3 — CID 4657580

IUPACethyl 1-(2-chloroacetyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CCl)C1
InChIInChI=1S/C10H16ClNO3/c1-2-15-10(14)8-4-3-5-12(7-8)9(13)6-11/h8H,2-7H2,1H3
InChIKeyQWBCFYAGERCGJG-UHFFFAOYSA-N
MW233.69 g/mol
LogP1.03
Rot. Bonds3

About ethyl 1-(2-chloroacetyl)piperidine-3-carboxylate

ethyl 1-(2-chloroacetyl)piperidine-3-carboxylate (PubChem CID 4657580) has the molecular formula C10H16ClNO3 and a molecular weight of 233.69 g/mol. Its IUPAC name is ethyl 1-(2-chloroacetyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-chloroacetyl)piperidine-3-carboxylate
PubChem CID4657580
Molecular FormulaC10H16ClNO3
Molecular Weight233.69 g/mol
Exact Mass233.08
IUPAC Nameethyl 1-(2-chloroacetyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CCl)C1
InChIInChI=1S/C10H16ClNO3/c1-2-15-10(14)8-4-3-5-12(7-8)9(13)6-11/h8H,2-7H2,1H3
InChIKeyQWBCFYAGERCGJG-UHFFFAOYSA-N
XLogP1.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.69
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-chloroacetyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(2-chloroacetyl)piperidine-3-carboxylate (CID 4657580) is ethyl 1-(2-chloroacetyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-chloroacetyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(2-chloroacetyl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)CCl)C1.
What is the InChIKey of ethyl 1-(2-chloroacetyl)piperidine-3-carboxylate?
The InChIKey is QWBCFYAGERCGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClNO3/c1-2-15-10(14)8-4-3-5-12(7-8)9(13)6-11/h8H,2-7H2,1H3.
What are the key properties of ethyl 1-(2-chloroacetyl)piperidine-3-carboxylate?
ethyl 1-(2-chloroacetyl)piperidine-3-carboxylate has a molecular weight of 233.69 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-chloroacetyl)piperidine-3-carboxylate is sourced from PubChem (CID 4657580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).