ethyl 1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidine-3-carboxylate

C18H24ClNO4 — CID 3152622

IUPACethyl 1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C(C)(C)Oc2ccc(Cl)cc2)C1
InChIInChI=1S/C18H24ClNO4/c1-4-23-16(21)13-6-5-11-20(12-13)17(22)18(2,3)24-15-9-7-14(19)8-10-15/h7-10,13H,4-6,11-12H2,1-3H3
InChIKeyAOFYQDCROMJMIF-UHFFFAOYSA-N
MW353.85 g/mol
LogP3.30
Rot. Bonds5

About ethyl 1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidine-3-carboxylate

ethyl 1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidine-3-carboxylate (PubChem CID 3152622) has the molecular formula C18H24ClNO4 and a molecular weight of 353.85 g/mol. Its IUPAC name is ethyl 1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidine-3-carboxylate
PubChem CID3152622
Molecular FormulaC18H24ClNO4
Molecular Weight353.85 g/mol
Exact Mass353.14
IUPAC Nameethyl 1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C(C)(C)Oc2ccc(Cl)cc2)C1
InChIInChI=1S/C18H24ClNO4/c1-4-23-16(21)13-6-5-11-20(12-13)17(22)18(2,3)24-15-9-7-14(19)8-10-15/h7-10,13H,4-6,11-12H2,1-3H3
InChIKeyAOFYQDCROMJMIF-UHFFFAOYSA-N
XLogP3.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidine-3-carboxylate (CID 3152622) is ethyl 1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)C(C)(C)Oc2ccc(Cl)cc2)C1.
What is the InChIKey of ethyl 1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidine-3-carboxylate?
The InChIKey is AOFYQDCROMJMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO4/c1-4-23-16(21)13-6-5-11-20(12-13)17(22)18(2,3)24-15-9-7-14(19)8-10-15/h7-10,13H,4-6,11-12H2,1-3H3.
What are the key properties of ethyl 1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidine-3-carboxylate?
ethyl 1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidine-3-carboxylate has a molecular weight of 353.85 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-chlorophenoxy)-2-methylpropanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 3152622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).