3-ethoxy-1-[[2-(4-hydroxyphenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid

C17H23NO5 — CID 120699950

IUPAC3-ethoxy-1-[[2-(4-hydroxyphenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)Cc2ccc(O)cc2)(C(=O)O)C1(C)C
InChIInChI=1S/C17H23NO5/c1-4-23-13-10-17(15(21)22,16(13,2)3)18-14(20)9-11-5-7-12(19)8-6-11/h5-8,13,19H,4,9-10H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyNQLUTKGVRXSOQN-UHFFFAOYSA-N
MW321.37 g/mol
LogP1.71
Rot. Bonds6

About 3-ethoxy-1-[[2-(4-hydroxyphenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid

3-ethoxy-1-[[2-(4-hydroxyphenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 120699950) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 3-ethoxy-1-[[2-(4-hydroxyphenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-1-[[2-(4-hydroxyphenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID120699950
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name3-ethoxy-1-[[2-(4-hydroxyphenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)Cc2ccc(O)cc2)(C(=O)O)C1(C)C
InChIInChI=1S/C17H23NO5/c1-4-23-13-10-17(15(21)22,16(13,2)3)18-14(20)9-11-5-7-12(19)8-6-11/h5-8,13,19H,4,9-10H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyNQLUTKGVRXSOQN-UHFFFAOYSA-N
XLogP1.71
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-[[2-(4-hydroxyphenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-ethoxy-1-[[2-(4-hydroxyphenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid (CID 120699950) is 3-ethoxy-1-[[2-(4-hydroxyphenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-ethoxy-1-[[2-(4-hydroxyphenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-ethoxy-1-[[2-(4-hydroxyphenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid is CCOC1CC(NC(=O)Cc2ccc(O)cc2)(C(=O)O)C1(C)C.
What is the InChIKey of 3-ethoxy-1-[[2-(4-hydroxyphenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is NQLUTKGVRXSOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-4-23-13-10-17(15(21)22,16(13,2)3)18-14(20)9-11-5-7-12(19)8-6-11/h5-8,13,19H,4,9-10H2,1-3H3,(H,18,20)(H,21,22).
What are the key properties of 3-ethoxy-1-[[2-(4-hydroxyphenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
3-ethoxy-1-[[2-(4-hydroxyphenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 321.37 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-[[2-(4-hydroxyphenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 120699950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).