3-ethoxy-2,2-dimethyl-1-[(2-phenyltriazole-4-carbonyl)amino]cyclobutane-1-carboxylic acid

C18H22N4O4 — CID 120700438

IUPAC3-ethoxy-2,2-dimethyl-1-[(2-phenyltriazole-4-carbonyl)amino]cyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)c2cnn(-c3ccccc3)n2)(C(=O)O)C1(C)C
InChIInChI=1S/C18H22N4O4/c1-4-26-14-10-18(16(24)25,17(14,2)3)20-15(23)13-11-19-22(21-13)12-8-6-5-7-9-12/h5-9,11,14H,4,10H2,1-3H3,(H,20,23)(H,24,25)
InChIKeyUFXCZQWFQZHFHU-UHFFFAOYSA-N
MW358.40 g/mol
LogP1.66
Rot. Bonds6

About 3-ethoxy-2,2-dimethyl-1-[(2-phenyltriazole-4-carbonyl)amino]cyclobutane-1-carboxylic acid

3-ethoxy-2,2-dimethyl-1-[(2-phenyltriazole-4-carbonyl)amino]cyclobutane-1-carboxylic acid (PubChem CID 120700438) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is 3-ethoxy-2,2-dimethyl-1-[(2-phenyltriazole-4-carbonyl)amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-2,2-dimethyl-1-[(2-phenyltriazole-4-carbonyl)amino]cyclobutane-1-carboxylic acid
PubChem CID120700438
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Name3-ethoxy-2,2-dimethyl-1-[(2-phenyltriazole-4-carbonyl)amino]cyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)c2cnn(-c3ccccc3)n2)(C(=O)O)C1(C)C
InChIInChI=1S/C18H22N4O4/c1-4-26-14-10-18(16(24)25,17(14,2)3)20-15(23)13-11-19-22(21-13)12-8-6-5-7-9-12/h5-9,11,14H,4,10H2,1-3H3,(H,20,23)(H,24,25)
InChIKeyUFXCZQWFQZHFHU-UHFFFAOYSA-N
XLogP1.66
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2,2-dimethyl-1-[(2-phenyltriazole-4-carbonyl)amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-ethoxy-2,2-dimethyl-1-[(2-phenyltriazole-4-carbonyl)amino]cyclobutane-1-carboxylic acid (CID 120700438) is 3-ethoxy-2,2-dimethyl-1-[(2-phenyltriazole-4-carbonyl)amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-ethoxy-2,2-dimethyl-1-[(2-phenyltriazole-4-carbonyl)amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-ethoxy-2,2-dimethyl-1-[(2-phenyltriazole-4-carbonyl)amino]cyclobutane-1-carboxylic acid is CCOC1CC(NC(=O)c2cnn(-c3ccccc3)n2)(C(=O)O)C1(C)C.
What is the InChIKey of 3-ethoxy-2,2-dimethyl-1-[(2-phenyltriazole-4-carbonyl)amino]cyclobutane-1-carboxylic acid?
The InChIKey is UFXCZQWFQZHFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-4-26-14-10-18(16(24)25,17(14,2)3)20-15(23)13-11-19-22(21-13)12-8-6-5-7-9-12/h5-9,11,14H,4,10H2,1-3H3,(H,20,23)(H,24,25).
What are the key properties of 3-ethoxy-2,2-dimethyl-1-[(2-phenyltriazole-4-carbonyl)amino]cyclobutane-1-carboxylic acid?
3-ethoxy-2,2-dimethyl-1-[(2-phenyltriazole-4-carbonyl)amino]cyclobutane-1-carboxylic acid has a molecular weight of 358.40 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2,2-dimethyl-1-[(2-phenyltriazole-4-carbonyl)amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120700438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).