2-tert-butyl-4-cyano-4-(4-ethoxycarbonylphenyl)piperidine-1-carboxylic acid

C20H26N2O4 — CID 130407968

IUPAC2-tert-butyl-4-cyano-4-(4-ethoxycarbonylphenyl)piperidine-1-carboxylic acid
SMILESCCOC(=O)c1ccc(C2(C#N)CCN(C(=O)O)C(C(C)(C)C)C2)cc1
InChIInChI=1S/C20H26N2O4/c1-5-26-17(23)14-6-8-15(9-7-14)20(13-21)10-11-22(18(24)25)16(12-20)19(2,3)4/h6-9,16H,5,10-12H2,1-4H3,(H,24,25)
InChIKeyCVWXWDUGQKTPOL-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.81
Rot. Bonds3

About 2-tert-butyl-4-cyano-4-(4-ethoxycarbonylphenyl)piperidine-1-carboxylic acid

2-tert-butyl-4-cyano-4-(4-ethoxycarbonylphenyl)piperidine-1-carboxylic acid (PubChem CID 130407968) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is 2-tert-butyl-4-cyano-4-(4-ethoxycarbonylphenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-cyano-4-(4-ethoxycarbonylphenyl)piperidine-1-carboxylic acid
PubChem CID130407968
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name2-tert-butyl-4-cyano-4-(4-ethoxycarbonylphenyl)piperidine-1-carboxylic acid
SMILESCCOC(=O)c1ccc(C2(C#N)CCN(C(=O)O)C(C(C)(C)C)C2)cc1
InChIInChI=1S/C20H26N2O4/c1-5-26-17(23)14-6-8-15(9-7-14)20(13-21)10-11-22(18(24)25)16(12-20)19(2,3)4/h6-9,16H,5,10-12H2,1-4H3,(H,24,25)
InChIKeyCVWXWDUGQKTPOL-UHFFFAOYSA-N
XLogP3.81
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.81
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-cyano-4-(4-ethoxycarbonylphenyl)piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-cyano-4-(4-ethoxycarbonylphenyl)piperidine-1-carboxylic acid (CID 130407968) is 2-tert-butyl-4-cyano-4-(4-ethoxycarbonylphenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-cyano-4-(4-ethoxycarbonylphenyl)piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-cyano-4-(4-ethoxycarbonylphenyl)piperidine-1-carboxylic acid is CCOC(=O)c1ccc(C2(C#N)CCN(C(=O)O)C(C(C)(C)C)C2)cc1.
What is the InChIKey of 2-tert-butyl-4-cyano-4-(4-ethoxycarbonylphenyl)piperidine-1-carboxylic acid?
The InChIKey is CVWXWDUGQKTPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-5-26-17(23)14-6-8-15(9-7-14)20(13-21)10-11-22(18(24)25)16(12-20)19(2,3)4/h6-9,16H,5,10-12H2,1-4H3,(H,24,25).
What are the key properties of 2-tert-butyl-4-cyano-4-(4-ethoxycarbonylphenyl)piperidine-1-carboxylic acid?
2-tert-butyl-4-cyano-4-(4-ethoxycarbonylphenyl)piperidine-1-carboxylic acid has a molecular weight of 358.44 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-cyano-4-(4-ethoxycarbonylphenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 130407968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).