ethyl 4-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-4-oxobutanoate

C16H21ClN2O4 — CID 71798828

IUPACethyl 4-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCC(Oc2ncccc2Cl)CC1
InChIInChI=1S/C16H21ClN2O4/c1-2-22-15(21)6-5-14(20)19-10-7-12(8-11-19)23-16-13(17)4-3-9-18-16/h3-4,9,12H,2,5-8,10-11H2,1H3
InChIKeyVGEYRSFGRKCGNV-UHFFFAOYSA-N
MW340.81 g/mol
LogP2.45
Rot. Bonds6

About ethyl 4-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-4-oxobutanoate

ethyl 4-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-4-oxobutanoate (PubChem CID 71798828) has the molecular formula C16H21ClN2O4 and a molecular weight of 340.81 g/mol. Its IUPAC name is ethyl 4-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-4-oxobutanoate
PubChem CID71798828
Molecular FormulaC16H21ClN2O4
Molecular Weight340.81 g/mol
Exact Mass340.12
IUPAC Nameethyl 4-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCC(Oc2ncccc2Cl)CC1
InChIInChI=1S/C16H21ClN2O4/c1-2-22-15(21)6-5-14(20)19-10-7-12(8-11-19)23-16-13(17)4-3-9-18-16/h3-4,9,12H,2,5-8,10-11H2,1H3
InChIKeyVGEYRSFGRKCGNV-UHFFFAOYSA-N
XLogP2.45
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-4-oxobutanoate (CID 71798828) is ethyl 4-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCC(Oc2ncccc2Cl)CC1.
What is the InChIKey of ethyl 4-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-4-oxobutanoate?
The InChIKey is VGEYRSFGRKCGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O4/c1-2-22-15(21)6-5-14(20)19-10-7-12(8-11-19)23-16-13(17)4-3-9-18-16/h3-4,9,12H,2,5-8,10-11H2,1H3.
What are the key properties of ethyl 4-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-4-oxobutanoate?
ethyl 4-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-4-oxobutanoate has a molecular weight of 340.81 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 71798828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).