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

C21H24N2O5 — CID 120700571

IUPAC3-ethoxy-2,2-dimethyl-1-[(4-pyridin-3-yloxybenzoyl)amino]cyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)c2ccc(Oc3cccnc3)cc2)(C(=O)O)C1(C)C
InChIInChI=1S/C21H24N2O5/c1-4-27-17-12-21(19(25)26,20(17,2)3)23-18(24)14-7-9-15(10-8-14)28-16-6-5-11-22-13-16/h5-11,13,17H,4,12H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyIXXCWUVFHSSUAA-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.26
Rot. Bonds7

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

3-ethoxy-2,2-dimethyl-1-[(4-pyridin-3-yloxybenzoyl)amino]cyclobutane-1-carboxylic acid (PubChem CID 120700571) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 3-ethoxy-2,2-dimethyl-1-[(4-pyridin-3-yloxybenzoyl)amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-2,2-dimethyl-1-[(4-pyridin-3-yloxybenzoyl)amino]cyclobutane-1-carboxylic acid
PubChem CID120700571
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name3-ethoxy-2,2-dimethyl-1-[(4-pyridin-3-yloxybenzoyl)amino]cyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)c2ccc(Oc3cccnc3)cc2)(C(=O)O)C1(C)C
InChIInChI=1S/C21H24N2O5/c1-4-27-17-12-21(19(25)26,20(17,2)3)23-18(24)14-7-9-15(10-8-14)28-16-6-5-11-22-13-16/h5-11,13,17H,4,12H2,1-3H3,(H,23,24)(H,25,26)
InChIKeyIXXCWUVFHSSUAA-UHFFFAOYSA-N
XLogP3.26
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2,2-dimethyl-1-[(4-pyridin-3-yloxybenzoyl)amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-ethoxy-2,2-dimethyl-1-[(4-pyridin-3-yloxybenzoyl)amino]cyclobutane-1-carboxylic acid (CID 120700571) is 3-ethoxy-2,2-dimethyl-1-[(4-pyridin-3-yloxybenzoyl)amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-ethoxy-2,2-dimethyl-1-[(4-pyridin-3-yloxybenzoyl)amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-ethoxy-2,2-dimethyl-1-[(4-pyridin-3-yloxybenzoyl)amino]cyclobutane-1-carboxylic acid is CCOC1CC(NC(=O)c2ccc(Oc3cccnc3)cc2)(C(=O)O)C1(C)C.
What is the InChIKey of 3-ethoxy-2,2-dimethyl-1-[(4-pyridin-3-yloxybenzoyl)amino]cyclobutane-1-carboxylic acid?
The InChIKey is IXXCWUVFHSSUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-4-27-17-12-21(19(25)26,20(17,2)3)23-18(24)14-7-9-15(10-8-14)28-16-6-5-11-22-13-16/h5-11,13,17H,4,12H2,1-3H3,(H,23,24)(H,25,26).
What are the key properties of 3-ethoxy-2,2-dimethyl-1-[(4-pyridin-3-yloxybenzoyl)amino]cyclobutane-1-carboxylic acid?
3-ethoxy-2,2-dimethyl-1-[(4-pyridin-3-yloxybenzoyl)amino]cyclobutane-1-carboxylic acid has a molecular weight of 384.43 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2,2-dimethyl-1-[(4-pyridin-3-yloxybenzoyl)amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120700571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).