3-ethoxy-1-[[5-(2-fluorophenyl)furan-2-carbonyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid

C20H22FNO5 — CID 120699405

IUPAC3-ethoxy-1-[[5-(2-fluorophenyl)furan-2-carbonyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)c2ccc(-c3ccccc3F)o2)(C(=O)O)C1(C)C
InChIInChI=1S/C20H22FNO5/c1-4-26-16-11-20(18(24)25,19(16,2)3)22-17(23)15-10-9-14(27-15)12-7-5-6-8-13(12)21/h5-10,16H,4,11H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyDBDNLYKCNLGGJN-UHFFFAOYSA-N
MW375.40 g/mol
LogP3.47
Rot. Bonds6

About 3-ethoxy-1-[[5-(2-fluorophenyl)furan-2-carbonyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid

3-ethoxy-1-[[5-(2-fluorophenyl)furan-2-carbonyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 120699405) has the molecular formula C20H22FNO5 and a molecular weight of 375.40 g/mol. Its IUPAC name is 3-ethoxy-1-[[5-(2-fluorophenyl)furan-2-carbonyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-1-[[5-(2-fluorophenyl)furan-2-carbonyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID120699405
Molecular FormulaC20H22FNO5
Molecular Weight375.40 g/mol
Exact Mass375.15
IUPAC Name3-ethoxy-1-[[5-(2-fluorophenyl)furan-2-carbonyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)c2ccc(-c3ccccc3F)o2)(C(=O)O)C1(C)C
InChIInChI=1S/C20H22FNO5/c1-4-26-16-11-20(18(24)25,19(16,2)3)22-17(23)15-10-9-14(27-15)12-7-5-6-8-13(12)21/h5-10,16H,4,11H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyDBDNLYKCNLGGJN-UHFFFAOYSA-N
XLogP3.47
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-[[5-(2-fluorophenyl)furan-2-carbonyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-ethoxy-1-[[5-(2-fluorophenyl)furan-2-carbonyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid (CID 120699405) is 3-ethoxy-1-[[5-(2-fluorophenyl)furan-2-carbonyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-ethoxy-1-[[5-(2-fluorophenyl)furan-2-carbonyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-ethoxy-1-[[5-(2-fluorophenyl)furan-2-carbonyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid is CCOC1CC(NC(=O)c2ccc(-c3ccccc3F)o2)(C(=O)O)C1(C)C.
What is the InChIKey of 3-ethoxy-1-[[5-(2-fluorophenyl)furan-2-carbonyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is DBDNLYKCNLGGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO5/c1-4-26-16-11-20(18(24)25,19(16,2)3)22-17(23)15-10-9-14(27-15)12-7-5-6-8-13(12)21/h5-10,16H,4,11H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 3-ethoxy-1-[[5-(2-fluorophenyl)furan-2-carbonyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
3-ethoxy-1-[[5-(2-fluorophenyl)furan-2-carbonyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 375.40 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-[[5-(2-fluorophenyl)furan-2-carbonyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 120699405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).