2-tert-butyl-4-(4-chloro-3-fluorophenyl)-4-(1-cyano-2-ethoxy-2-oxoethyl)piperidine-1-carboxylic acid

C21H26ClFN2O4 — CID 68676661

IUPAC2-tert-butyl-4-(4-chloro-3-fluorophenyl)-4-(1-cyano-2-ethoxy-2-oxoethyl)piperidine-1-carboxylic acid
SMILESCCOC(=O)C(C#N)C1(c2ccc(Cl)c(F)c2)CCN(C(=O)O)C(C(C)(C)C)C1
InChIInChI=1S/C21H26ClFN2O4/c1-5-29-18(26)14(12-24)21(13-6-7-15(22)16(23)10-13)8-9-25(19(27)28)17(11-21)20(2,3)4/h6-7,10,14,17H,5,8-9,11H2,1-4H3,(H,27,28)
InChIKeyXGWFFCUJKBSREC-UHFFFAOYSA-N
MW424.90 g/mol
LogP4.61
Rot. Bonds4

About 2-tert-butyl-4-(4-chloro-3-fluorophenyl)-4-(1-cyano-2-ethoxy-2-oxoethyl)piperidine-1-carboxylic acid

2-tert-butyl-4-(4-chloro-3-fluorophenyl)-4-(1-cyano-2-ethoxy-2-oxoethyl)piperidine-1-carboxylic acid (PubChem CID 68676661) has the molecular formula C21H26ClFN2O4 and a molecular weight of 424.90 g/mol. Its IUPAC name is 2-tert-butyl-4-(4-chloro-3-fluorophenyl)-4-(1-cyano-2-ethoxy-2-oxoethyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-(4-chloro-3-fluorophenyl)-4-(1-cyano-2-ethoxy-2-oxoethyl)piperidine-1-carboxylic acid
PubChem CID68676661
Molecular FormulaC21H26ClFN2O4
Molecular Weight424.90 g/mol
Exact Mass424.16
IUPAC Name2-tert-butyl-4-(4-chloro-3-fluorophenyl)-4-(1-cyano-2-ethoxy-2-oxoethyl)piperidine-1-carboxylic acid
SMILESCCOC(=O)C(C#N)C1(c2ccc(Cl)c(F)c2)CCN(C(=O)O)C(C(C)(C)C)C1
InChIInChI=1S/C21H26ClFN2O4/c1-5-29-18(26)14(12-24)21(13-6-7-15(22)16(23)10-13)8-9-25(19(27)28)17(11-21)20(2,3)4/h6-7,10,14,17H,5,8-9,11H2,1-4H3,(H,27,28)
InChIKeyXGWFFCUJKBSREC-UHFFFAOYSA-N
XLogP4.61
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.90
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(4-chloro-3-fluorophenyl)-4-(1-cyano-2-ethoxy-2-oxoethyl)piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-(4-chloro-3-fluorophenyl)-4-(1-cyano-2-ethoxy-2-oxoethyl)piperidine-1-carboxylic acid (CID 68676661) is 2-tert-butyl-4-(4-chloro-3-fluorophenyl)-4-(1-cyano-2-ethoxy-2-oxoethyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-(4-chloro-3-fluorophenyl)-4-(1-cyano-2-ethoxy-2-oxoethyl)piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-(4-chloro-3-fluorophenyl)-4-(1-cyano-2-ethoxy-2-oxoethyl)piperidine-1-carboxylic acid is CCOC(=O)C(C#N)C1(c2ccc(Cl)c(F)c2)CCN(C(=O)O)C(C(C)(C)C)C1.
What is the InChIKey of 2-tert-butyl-4-(4-chloro-3-fluorophenyl)-4-(1-cyano-2-ethoxy-2-oxoethyl)piperidine-1-carboxylic acid?
The InChIKey is XGWFFCUJKBSREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN2O4/c1-5-29-18(26)14(12-24)21(13-6-7-15(22)16(23)10-13)8-9-25(19(27)28)17(11-21)20(2,3)4/h6-7,10,14,17H,5,8-9,11H2,1-4H3,(H,27,28).
What are the key properties of 2-tert-butyl-4-(4-chloro-3-fluorophenyl)-4-(1-cyano-2-ethoxy-2-oxoethyl)piperidine-1-carboxylic acid?
2-tert-butyl-4-(4-chloro-3-fluorophenyl)-4-(1-cyano-2-ethoxy-2-oxoethyl)piperidine-1-carboxylic acid has a molecular weight of 424.90 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(4-chloro-3-fluorophenyl)-4-(1-cyano-2-ethoxy-2-oxoethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 68676661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).