ethyl 3-chloro-2-oxopiperidine-3-carboxylate

C8H12ClNO3 — CID 568505

IUPACethyl 3-chloro-2-oxopiperidine-3-carboxylate
SMILESCCOC(=O)C1(Cl)CCCNC1=O
InChIInChI=1S/C8H12ClNO3/c1-2-13-7(12)8(9)4-3-5-10-6(8)11/h2-5H2,1H3,(H,10,11)
InChIKeyNOXJSLWFZVKDQE-UHFFFAOYSA-N
MW205.64 g/mol
LogP0.44
Rot. Bonds2

About ethyl 3-chloro-2-oxopiperidine-3-carboxylate

ethyl 3-chloro-2-oxopiperidine-3-carboxylate (PubChem CID 568505) has the molecular formula C8H12ClNO3 and a molecular weight of 205.64 g/mol. Its IUPAC name is ethyl 3-chloro-2-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-chloro-2-oxopiperidine-3-carboxylate
PubChem CID568505
Molecular FormulaC8H12ClNO3
Molecular Weight205.64 g/mol
Exact Mass205.05
IUPAC Nameethyl 3-chloro-2-oxopiperidine-3-carboxylate
SMILESCCOC(=O)C1(Cl)CCCNC1=O
InChIInChI=1S/C8H12ClNO3/c1-2-13-7(12)8(9)4-3-5-10-6(8)11/h2-5H2,1H3,(H,10,11)
InChIKeyNOXJSLWFZVKDQE-UHFFFAOYSA-N
XLogP0.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.64
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-2-oxopiperidine-3-carboxylate?
The IUPAC name of ethyl 3-chloro-2-oxopiperidine-3-carboxylate (CID 568505) is ethyl 3-chloro-2-oxopiperidine-3-carboxylate.
What is the SMILES notation for ethyl 3-chloro-2-oxopiperidine-3-carboxylate?
The canonical SMILES for ethyl 3-chloro-2-oxopiperidine-3-carboxylate is CCOC(=O)C1(Cl)CCCNC1=O.
What is the InChIKey of ethyl 3-chloro-2-oxopiperidine-3-carboxylate?
The InChIKey is NOXJSLWFZVKDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNO3/c1-2-13-7(12)8(9)4-3-5-10-6(8)11/h2-5H2,1H3,(H,10,11).
What are the key properties of ethyl 3-chloro-2-oxopiperidine-3-carboxylate?
ethyl 3-chloro-2-oxopiperidine-3-carboxylate has a molecular weight of 205.64 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-2-oxopiperidine-3-carboxylate is sourced from PubChem (CID 568505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).