ethyl 4-[4-[(5-cyano-2-pyridinyl)oxy]piperidin-1-yl]-4-oxobutanoate

C17H21N3O4 — CID 71799083

IUPACethyl 4-[4-[(5-cyano-2-pyridinyl)oxy]piperidin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCC(Oc2ccc(C#N)cn2)CC1
InChIInChI=1S/C17H21N3O4/c1-2-23-17(22)6-5-16(21)20-9-7-14(8-10-20)24-15-4-3-13(11-18)12-19-15/h3-4,12,14H,2,5-10H2,1H3
InChIKeyGKDNUZHNVXKSEQ-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.67
Rot. Bonds6

About ethyl 4-[4-[(5-cyano-2-pyridinyl)oxy]piperidin-1-yl]-4-oxobutanoate

ethyl 4-[4-[(5-cyano-2-pyridinyl)oxy]piperidin-1-yl]-4-oxobutanoate (PubChem CID 71799083) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is ethyl 4-[4-[(5-cyano-2-pyridinyl)oxy]piperidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-[(5-cyano-2-pyridinyl)oxy]piperidin-1-yl]-4-oxobutanoate
PubChem CID71799083
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Nameethyl 4-[4-[(5-cyano-2-pyridinyl)oxy]piperidin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCC(Oc2ccc(C#N)cn2)CC1
InChIInChI=1S/C17H21N3O4/c1-2-23-17(22)6-5-16(21)20-9-7-14(8-10-20)24-15-4-3-13(11-18)12-19-15/h3-4,12,14H,2,5-10H2,1H3
InChIKeyGKDNUZHNVXKSEQ-UHFFFAOYSA-N
XLogP1.67
TPSA92.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(5-cyano-2-pyridinyl)oxy]piperidin-1-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[4-[(5-cyano-2-pyridinyl)oxy]piperidin-1-yl]-4-oxobutanoate (CID 71799083) is ethyl 4-[4-[(5-cyano-2-pyridinyl)oxy]piperidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-[(5-cyano-2-pyridinyl)oxy]piperidin-1-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[4-[(5-cyano-2-pyridinyl)oxy]piperidin-1-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCC(Oc2ccc(C#N)cn2)CC1.
What is the InChIKey of ethyl 4-[4-[(5-cyano-2-pyridinyl)oxy]piperidin-1-yl]-4-oxobutanoate?
The InChIKey is GKDNUZHNVXKSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-2-23-17(22)6-5-16(21)20-9-7-14(8-10-20)24-15-4-3-13(11-18)12-19-15/h3-4,12,14H,2,5-10H2,1H3.
What are the key properties of ethyl 4-[4-[(5-cyano-2-pyridinyl)oxy]piperidin-1-yl]-4-oxobutanoate?
ethyl 4-[4-[(5-cyano-2-pyridinyl)oxy]piperidin-1-yl]-4-oxobutanoate has a molecular weight of 331.37 g/mol, XLogP of 1.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(5-cyano-2-pyridinyl)oxy]piperidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 71799083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).