1-[2-[2-(4-cyano-1-formylpiperidin-4-yl)-6-fluorophenoxy]ethyl]cyclobutane-1-carboxylic acid

C20H23FN2O4 — CID 123437152

IUPAC1-[2-[2-(4-cyano-1-formylpiperidin-4-yl)-6-fluorophenoxy]ethyl]cyclobutane-1-carboxylic acid
SMILESN#CC1(c2cccc(F)c2OCCC2(C(=O)O)CCC2)CCN(C=O)CC1
InChIInChI=1S/C20H23FN2O4/c21-16-4-1-3-15(20(13-22)7-10-23(14-24)11-8-20)17(16)27-12-9-19(18(25)26)5-2-6-19/h1,3-4,14H,2,5-12H2,(H,25,26)
InChIKeyDNFNSJFLDRNXJW-UHFFFAOYSA-N
MW374.41 g/mol
LogP2.86
Rot. Bonds7

About 1-[2-[2-(4-cyano-1-formylpiperidin-4-yl)-6-fluorophenoxy]ethyl]cyclobutane-1-carboxylic acid

1-[2-[2-(4-cyano-1-formylpiperidin-4-yl)-6-fluorophenoxy]ethyl]cyclobutane-1-carboxylic acid (PubChem CID 123437152) has the molecular formula C20H23FN2O4 and a molecular weight of 374.41 g/mol. Its IUPAC name is 1-[2-[2-(4-cyano-1-formylpiperidin-4-yl)-6-fluorophenoxy]ethyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-(4-cyano-1-formylpiperidin-4-yl)-6-fluorophenoxy]ethyl]cyclobutane-1-carboxylic acid
PubChem CID123437152
Molecular FormulaC20H23FN2O4
Molecular Weight374.41 g/mol
Exact Mass374.16
IUPAC Name1-[2-[2-(4-cyano-1-formylpiperidin-4-yl)-6-fluorophenoxy]ethyl]cyclobutane-1-carboxylic acid
SMILESN#CC1(c2cccc(F)c2OCCC2(C(=O)O)CCC2)CCN(C=O)CC1
InChIInChI=1S/C20H23FN2O4/c21-16-4-1-3-15(20(13-22)7-10-23(14-24)11-8-20)17(16)27-12-9-19(18(25)26)5-2-6-19/h1,3-4,14H,2,5-12H2,(H,25,26)
InChIKeyDNFNSJFLDRNXJW-UHFFFAOYSA-N
XLogP2.86
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-cyano-1-formylpiperidin-4-yl)-6-fluorophenoxy]ethyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[2-[2-(4-cyano-1-formylpiperidin-4-yl)-6-fluorophenoxy]ethyl]cyclobutane-1-carboxylic acid (CID 123437152) is 1-[2-[2-(4-cyano-1-formylpiperidin-4-yl)-6-fluorophenoxy]ethyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[2-(4-cyano-1-formylpiperidin-4-yl)-6-fluorophenoxy]ethyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[2-[2-(4-cyano-1-formylpiperidin-4-yl)-6-fluorophenoxy]ethyl]cyclobutane-1-carboxylic acid is N#CC1(c2cccc(F)c2OCCC2(C(=O)O)CCC2)CCN(C=O)CC1.
What is the InChIKey of 1-[2-[2-(4-cyano-1-formylpiperidin-4-yl)-6-fluorophenoxy]ethyl]cyclobutane-1-carboxylic acid?
The InChIKey is DNFNSJFLDRNXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O4/c21-16-4-1-3-15(20(13-22)7-10-23(14-24)11-8-20)17(16)27-12-9-19(18(25)26)5-2-6-19/h1,3-4,14H,2,5-12H2,(H,25,26).
What are the key properties of 1-[2-[2-(4-cyano-1-formylpiperidin-4-yl)-6-fluorophenoxy]ethyl]cyclobutane-1-carboxylic acid?
1-[2-[2-(4-cyano-1-formylpiperidin-4-yl)-6-fluorophenoxy]ethyl]cyclobutane-1-carboxylic acid has a molecular weight of 374.41 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-cyano-1-formylpiperidin-4-yl)-6-fluorophenoxy]ethyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 123437152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).