tert-butyl 4-[1-(3-chloro-4-fluorophenyl)-1-cyano-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate

C21H26ClFN2O4 — CID 90954865

IUPACtert-butyl 4-[1-(3-chloro-4-fluorophenyl)-1-cyano-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate
SMILESCCOC(=O)C(C#N)(c1ccc(F)c(Cl)c1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H26ClFN2O4/c1-5-28-18(26)21(13-24,15-6-7-17(23)16(22)12-15)14-8-10-25(11-9-14)19(27)29-20(2,3)4/h6-7,12,14H,5,8-11H2,1-4H3
InChIKeyAVRREZIJDBRRJL-UHFFFAOYSA-N
MW424.90 g/mol
LogP4.45
Rot. Bonds4

About tert-butyl 4-[1-(3-chloro-4-fluorophenyl)-1-cyano-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 4-[1-(3-chloro-4-fluorophenyl)-1-cyano-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 90954865) has the molecular formula C21H26ClFN2O4 and a molecular weight of 424.90 g/mol. Its IUPAC name is tert-butyl 4-[1-(3-chloro-4-fluorophenyl)-1-cyano-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(3-chloro-4-fluorophenyl)-1-cyano-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate
PubChem CID90954865
Molecular FormulaC21H26ClFN2O4
Molecular Weight424.90 g/mol
Exact Mass424.16
IUPAC Nametert-butyl 4-[1-(3-chloro-4-fluorophenyl)-1-cyano-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate
SMILESCCOC(=O)C(C#N)(c1ccc(F)c(Cl)c1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H26ClFN2O4/c1-5-28-18(26)21(13-24,15-6-7-17(23)16(22)12-15)14-8-10-25(11-9-14)19(27)29-20(2,3)4/h6-7,12,14H,5,8-11H2,1-4H3
InChIKeyAVRREZIJDBRRJL-UHFFFAOYSA-N
XLogP4.45
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.90
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(3-chloro-4-fluorophenyl)-1-cyano-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(3-chloro-4-fluorophenyl)-1-cyano-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate (CID 90954865) is tert-butyl 4-[1-(3-chloro-4-fluorophenyl)-1-cyano-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(3-chloro-4-fluorophenyl)-1-cyano-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(3-chloro-4-fluorophenyl)-1-cyano-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate is CCOC(=O)C(C#N)(c1ccc(F)c(Cl)c1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-(3-chloro-4-fluorophenyl)-1-cyano-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is AVRREZIJDBRRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN2O4/c1-5-28-18(26)21(13-24,15-6-7-17(23)16(22)12-15)14-8-10-25(11-9-14)19(27)29-20(2,3)4/h6-7,12,14H,5,8-11H2,1-4H3.
What are the key properties of tert-butyl 4-[1-(3-chloro-4-fluorophenyl)-1-cyano-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl 4-[1-(3-chloro-4-fluorophenyl)-1-cyano-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 424.90 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(3-chloro-4-fluorophenyl)-1-cyano-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 90954865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).