ethyl 1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidine-4-carboxylate

C16H19ClFNO3 — CID 1094120

IUPACethyl 1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C16H19ClFNO3/c1-2-22-16(21)11-6-8-19(9-7-11)15(20)10-12-13(17)4-3-5-14(12)18/h3-5,11H,2,6-10H2,1H3
InChIKeyYSSZCWYOIJUSDN-UHFFFAOYSA-N
MW327.78 g/mol
LogP2.82
Rot. Bonds4

About ethyl 1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidine-4-carboxylate

ethyl 1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidine-4-carboxylate (PubChem CID 1094120) has the molecular formula C16H19ClFNO3 and a molecular weight of 327.78 g/mol. Its IUPAC name is ethyl 1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidine-4-carboxylate
PubChem CID1094120
Molecular FormulaC16H19ClFNO3
Molecular Weight327.78 g/mol
Exact Mass327.10
IUPAC Nameethyl 1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C16H19ClFNO3/c1-2-22-16(21)11-6-8-19(9-7-11)15(20)10-12-13(17)4-3-5-14(12)18/h3-5,11H,2,6-10H2,1H3
InChIKeyYSSZCWYOIJUSDN-UHFFFAOYSA-N
XLogP2.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.78
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidine-4-carboxylate (CID 1094120) is ethyl 1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of ethyl 1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidine-4-carboxylate?
The InChIKey is YSSZCWYOIJUSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFNO3/c1-2-22-16(21)11-6-8-19(9-7-11)15(20)10-12-13(17)4-3-5-14(12)18/h3-5,11H,2,6-10H2,1H3.
What are the key properties of ethyl 1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidine-4-carboxylate?
ethyl 1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidine-4-carboxylate has a molecular weight of 327.78 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 1094120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).