ethyl 4-[4-[(4-chlorophenyl)methoxymethyl]piperidin-1-yl]-4-oxobutanoate

C19H26ClNO4 — CID 71784929

IUPACethyl 4-[4-[(4-chlorophenyl)methoxymethyl]piperidin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCC(COCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H26ClNO4/c1-2-25-19(23)8-7-18(22)21-11-9-16(10-12-21)14-24-13-15-3-5-17(20)6-4-15/h3-6,16H,2,7-14H2,1H3
InChIKeyRNRGFDUYTLJXCO-UHFFFAOYSA-N
MW367.87 g/mol
LogP3.44
Rot. Bonds8

About ethyl 4-[4-[(4-chlorophenyl)methoxymethyl]piperidin-1-yl]-4-oxobutanoate

ethyl 4-[4-[(4-chlorophenyl)methoxymethyl]piperidin-1-yl]-4-oxobutanoate (PubChem CID 71784929) has the molecular formula C19H26ClNO4 and a molecular weight of 367.87 g/mol. Its IUPAC name is ethyl 4-[4-[(4-chlorophenyl)methoxymethyl]piperidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-[(4-chlorophenyl)methoxymethyl]piperidin-1-yl]-4-oxobutanoate
PubChem CID71784929
Molecular FormulaC19H26ClNO4
Molecular Weight367.87 g/mol
Exact Mass367.16
IUPAC Nameethyl 4-[4-[(4-chlorophenyl)methoxymethyl]piperidin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCC(COCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H26ClNO4/c1-2-25-19(23)8-7-18(22)21-11-9-16(10-12-21)14-24-13-15-3-5-17(20)6-4-15/h3-6,16H,2,7-14H2,1H3
InChIKeyRNRGFDUYTLJXCO-UHFFFAOYSA-N
XLogP3.44
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.87
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(4-chlorophenyl)methoxymethyl]piperidin-1-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-[(4-chlorophenyl)methoxymethyl]piperidin-1-yl]-4-oxobutanoate (CID 71784929) is ethyl 4-[4-[(4-chlorophenyl)methoxymethyl]piperidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-[(4-chlorophenyl)methoxymethyl]piperidin-1-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-[(4-chlorophenyl)methoxymethyl]piperidin-1-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCC(COCc2ccc(Cl)cc2)CC1.
What is the InChIKey of ethyl 4-[4-[(4-chlorophenyl)methoxymethyl]piperidin-1-yl]-4-oxobutanoate?
The InChIKey is RNRGFDUYTLJXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClNO4/c1-2-25-19(23)8-7-18(22)21-11-9-16(10-12-21)14-24-13-15-3-5-17(20)6-4-15/h3-6,16H,2,7-14H2,1H3.
What are the key properties of ethyl 4-[4-[(4-chlorophenyl)methoxymethyl]piperidin-1-yl]-4-oxobutanoate?
ethyl 4-[4-[(4-chlorophenyl)methoxymethyl]piperidin-1-yl]-4-oxobutanoate has a molecular weight of 367.87 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(4-chlorophenyl)methoxymethyl]piperidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 71784929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).