3-ethoxy-2,2-dimethyl-1-(3-phenylpentanoylamino)cyclobutane-1-carboxylic acid

C20H29NO4 — CID 120700233

IUPAC3-ethoxy-2,2-dimethyl-1-(3-phenylpentanoylamino)cyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)CC(CC)c2ccccc2)(C(=O)O)C1(C)C
InChIInChI=1S/C20H29NO4/c1-5-14(15-10-8-7-9-11-15)12-17(22)21-20(18(23)24)13-16(25-6-2)19(20,3)4/h7-11,14,16H,5-6,12-13H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyGLXZEVMYELDELY-UHFFFAOYSA-N
MW347.45 g/mol
LogP3.34
Rot. Bonds8

About 3-ethoxy-2,2-dimethyl-1-(3-phenylpentanoylamino)cyclobutane-1-carboxylic acid

3-ethoxy-2,2-dimethyl-1-(3-phenylpentanoylamino)cyclobutane-1-carboxylic acid (PubChem CID 120700233) has the molecular formula C20H29NO4 and a molecular weight of 347.45 g/mol. Its IUPAC name is 3-ethoxy-2,2-dimethyl-1-(3-phenylpentanoylamino)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-2,2-dimethyl-1-(3-phenylpentanoylamino)cyclobutane-1-carboxylic acid
PubChem CID120700233
Molecular FormulaC20H29NO4
Molecular Weight347.45 g/mol
Exact Mass347.21
IUPAC Name3-ethoxy-2,2-dimethyl-1-(3-phenylpentanoylamino)cyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)CC(CC)c2ccccc2)(C(=O)O)C1(C)C
InChIInChI=1S/C20H29NO4/c1-5-14(15-10-8-7-9-11-15)12-17(22)21-20(18(23)24)13-16(25-6-2)19(20,3)4/h7-11,14,16H,5-6,12-13H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyGLXZEVMYELDELY-UHFFFAOYSA-N
XLogP3.34
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2,2-dimethyl-1-(3-phenylpentanoylamino)cyclobutane-1-carboxylic acid?
The IUPAC name of 3-ethoxy-2,2-dimethyl-1-(3-phenylpentanoylamino)cyclobutane-1-carboxylic acid (CID 120700233) is 3-ethoxy-2,2-dimethyl-1-(3-phenylpentanoylamino)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-ethoxy-2,2-dimethyl-1-(3-phenylpentanoylamino)cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-ethoxy-2,2-dimethyl-1-(3-phenylpentanoylamino)cyclobutane-1-carboxylic acid is CCOC1CC(NC(=O)CC(CC)c2ccccc2)(C(=O)O)C1(C)C.
What is the InChIKey of 3-ethoxy-2,2-dimethyl-1-(3-phenylpentanoylamino)cyclobutane-1-carboxylic acid?
The InChIKey is GLXZEVMYELDELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-5-14(15-10-8-7-9-11-15)12-17(22)21-20(18(23)24)13-16(25-6-2)19(20,3)4/h7-11,14,16H,5-6,12-13H2,1-4H3,(H,21,22)(H,23,24).
What are the key properties of 3-ethoxy-2,2-dimethyl-1-(3-phenylpentanoylamino)cyclobutane-1-carboxylic acid?
3-ethoxy-2,2-dimethyl-1-(3-phenylpentanoylamino)cyclobutane-1-carboxylic acid has a molecular weight of 347.45 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2,2-dimethyl-1-(3-phenylpentanoylamino)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120700233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).