ethyl 1-acetyl-4-(4-chlorophenoxy)piperidine-4-carboxylate

C16H20ClNO4 — CID 3054556

IUPACethyl 1-acetyl-4-(4-chlorophenoxy)piperidine-4-carboxylate
SMILESCCOC(=O)C1(Oc2ccc(Cl)cc2)CCN(C(C)=O)CC1
InChIInChI=1S/C16H20ClNO4/c1-3-21-15(20)16(8-10-18(11-9-16)12(2)19)22-14-6-4-13(17)5-7-14/h4-7H,3,8-11H2,1-2H3
InChIKeyQXGSBRCRYUDFJL-UHFFFAOYSA-N
MW325.79 g/mol
LogP2.66
Rot. Bonds4

About ethyl 1-acetyl-4-(4-chlorophenoxy)piperidine-4-carboxylate

ethyl 1-acetyl-4-(4-chlorophenoxy)piperidine-4-carboxylate (PubChem CID 3054556) has the molecular formula C16H20ClNO4 and a molecular weight of 325.79 g/mol. Its IUPAC name is ethyl 1-acetyl-4-(4-chlorophenoxy)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-acetyl-4-(4-chlorophenoxy)piperidine-4-carboxylate
PubChem CID3054556
Molecular FormulaC16H20ClNO4
Molecular Weight325.79 g/mol
Exact Mass325.11
IUPAC Nameethyl 1-acetyl-4-(4-chlorophenoxy)piperidine-4-carboxylate
SMILESCCOC(=O)C1(Oc2ccc(Cl)cc2)CCN(C(C)=O)CC1
InChIInChI=1S/C16H20ClNO4/c1-3-21-15(20)16(8-10-18(11-9-16)12(2)19)22-14-6-4-13(17)5-7-14/h4-7H,3,8-11H2,1-2H3
InChIKeyQXGSBRCRYUDFJL-UHFFFAOYSA-N
XLogP2.66
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-acetyl-4-(4-chlorophenoxy)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-acetyl-4-(4-chlorophenoxy)piperidine-4-carboxylate (CID 3054556) is ethyl 1-acetyl-4-(4-chlorophenoxy)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-acetyl-4-(4-chlorophenoxy)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-acetyl-4-(4-chlorophenoxy)piperidine-4-carboxylate is CCOC(=O)C1(Oc2ccc(Cl)cc2)CCN(C(C)=O)CC1.
What is the InChIKey of ethyl 1-acetyl-4-(4-chlorophenoxy)piperidine-4-carboxylate?
The InChIKey is QXGSBRCRYUDFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO4/c1-3-21-15(20)16(8-10-18(11-9-16)12(2)19)22-14-6-4-13(17)5-7-14/h4-7H,3,8-11H2,1-2H3.
What are the key properties of ethyl 1-acetyl-4-(4-chlorophenoxy)piperidine-4-carboxylate?
ethyl 1-acetyl-4-(4-chlorophenoxy)piperidine-4-carboxylate has a molecular weight of 325.79 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-acetyl-4-(4-chlorophenoxy)piperidine-4-carboxylate is sourced from PubChem (CID 3054556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).