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

C18H24FNO5 — CID 120699573

IUPAC3-ethoxy-1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)Cc2ccc(OC)c(F)c2)(C(=O)O)C1(C)C
InChIInChI=1S/C18H24FNO5/c1-5-25-14-10-18(16(22)23,17(14,2)3)20-15(21)9-11-6-7-13(24-4)12(19)8-11/h6-8,14H,5,9-10H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyYLKBNJLHGGEJRV-UHFFFAOYSA-N
MW353.39 g/mol
LogP2.15
Rot. Bonds7

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

3-ethoxy-1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 120699573) has the molecular formula C18H24FNO5 and a molecular weight of 353.39 g/mol. Its IUPAC name is 3-ethoxy-1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID120699573
Molecular FormulaC18H24FNO5
Molecular Weight353.39 g/mol
Exact Mass353.16
IUPAC Name3-ethoxy-1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)Cc2ccc(OC)c(F)c2)(C(=O)O)C1(C)C
InChIInChI=1S/C18H24FNO5/c1-5-25-14-10-18(16(22)23,17(14,2)3)20-15(21)9-11-6-7-13(24-4)12(19)8-11/h6-8,14H,5,9-10H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyYLKBNJLHGGEJRV-UHFFFAOYSA-N
XLogP2.15
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-ethoxy-1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid with MolForge

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Related Compounds

1-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699791
cis-methyl (1S,3R)-3-ethoxy-1-[[2-(3-fluorophenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylate
CID 99788836
1-[(3,5-difluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699634
3-ethoxy-1-[[2-(4-methoxy-1H-indol-3-yl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699636
trans-(1S,3S)-1-[(3-chloro-4-fluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 129470576
cis-methyl (1S,3R)-1-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylate
CID 99788832
3-ethoxy-1-[(2-methoxy-5-methylsulfonylbenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120700548
3-ethoxy-1-[3-(4-ethylphenyl)butanoylamino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699687
1-[(3-bromo-5-fluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699249
3-ethoxy-2,2-dimethyl-1-[[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]cyclobutane-1-carboxylic acid
CID 120700277
3-ethoxy-2,2-dimethyl-1-[(2-naphthalen-2-ylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid
CID 120700100
cis-(1S,3R)-3-ethoxy-1-(furan-2-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid
CID 129402546

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-ethoxy-1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid (CID 120699573) is 3-ethoxy-1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-ethoxy-1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-ethoxy-1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid is CCOC1CC(NC(=O)Cc2ccc(OC)c(F)c2)(C(=O)O)C1(C)C.
What is the InChIKey of 3-ethoxy-1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is YLKBNJLHGGEJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNO5/c1-5-25-14-10-18(16(22)23,17(14,2)3)20-15(21)9-11-6-7-13(24-4)12(19)8-11/h6-8,14H,5,9-10H2,1-4H3,(H,20,21)(H,22,23).
What are the key properties of 3-ethoxy-1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
3-ethoxy-1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 353.39 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 120699573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).