3-ethoxy-1-[(3-fluoro-5-methylbenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid

C17H22FNO4 — CID 120699248

IUPAC3-ethoxy-1-[(3-fluoro-5-methylbenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)c2cc(C)cc(F)c2)(C(=O)O)C1(C)C
InChIInChI=1S/C17H22FNO4/c1-5-23-13-9-17(15(21)22,16(13,3)4)19-14(20)11-6-10(2)7-12(18)8-11/h6-8,13H,5,9H2,1-4H3,(H,19,20)(H,21,22)
InChIKeySFUXTXKKWLWWKP-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.52
Rot. Bonds5

About 3-ethoxy-1-[(3-fluoro-5-methylbenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid

3-ethoxy-1-[(3-fluoro-5-methylbenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 120699248) has the molecular formula C17H22FNO4 and a molecular weight of 323.36 g/mol. Its IUPAC name is 3-ethoxy-1-[(3-fluoro-5-methylbenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-1-[(3-fluoro-5-methylbenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID120699248
Molecular FormulaC17H22FNO4
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Name3-ethoxy-1-[(3-fluoro-5-methylbenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)c2cc(C)cc(F)c2)(C(=O)O)C1(C)C
InChIInChI=1S/C17H22FNO4/c1-5-23-13-9-17(15(21)22,16(13,3)4)19-14(20)11-6-10(2)7-12(18)8-11/h6-8,13H,5,9H2,1-4H3,(H,19,20)(H,21,22)
InChIKeySFUXTXKKWLWWKP-UHFFFAOYSA-N
XLogP2.52
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3,5-difluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699634
1-[(3-bromo-5-fluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699249
trans-(1S,3S)-1-[(3-chloro-4-fluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 129470576
1-[(3-bromobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699444
1-[(2-bromo-4-methylbenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699481
3-ethoxy-1-[(5-fluoropyridine-2-carbonyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699717
3-ethoxy-1-[(4-ethoxybenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699262
3-ethoxy-1-[(6-fluoro-1H-benzimidazole-4-carbonyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120700175
trans-(1R,3R)-1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 129402570
3-ethoxy-1-[[2-(2-fluoro-5-methylphenoxy)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699491
1-(1,3-benzodioxole-5-carbonylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120700163
1-[[4-(carbamoylamino)benzoyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120700504

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-[(3-fluoro-5-methylbenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-ethoxy-1-[(3-fluoro-5-methylbenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid (CID 120699248) is 3-ethoxy-1-[(3-fluoro-5-methylbenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-ethoxy-1-[(3-fluoro-5-methylbenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-ethoxy-1-[(3-fluoro-5-methylbenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid is CCOC1CC(NC(=O)c2cc(C)cc(F)c2)(C(=O)O)C1(C)C.
What is the InChIKey of 3-ethoxy-1-[(3-fluoro-5-methylbenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is SFUXTXKKWLWWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO4/c1-5-23-13-9-17(15(21)22,16(13,3)4)19-14(20)11-6-10(2)7-12(18)8-11/h6-8,13H,5,9H2,1-4H3,(H,19,20)(H,21,22).
What are the key properties of 3-ethoxy-1-[(3-fluoro-5-methylbenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid?
3-ethoxy-1-[(3-fluoro-5-methylbenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 323.36 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-[(3-fluoro-5-methylbenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 120699248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).