3-ethoxy-2,2-dimethyl-1-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclobutane-1-carboxylic acid

C16H19F3N2O4 — CID 120699758

IUPAC3-ethoxy-2,2-dimethyl-1-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)c2ccc(C(F)(F)F)nc2)(C(=O)O)C1(C)C
InChIInChI=1S/C16H19F3N2O4/c1-4-25-11-7-15(13(23)24,14(11,2)3)21-12(22)9-5-6-10(20-8-9)16(17,18)19/h5-6,8,11H,4,7H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyGMPBKGOTMAZKKX-UHFFFAOYSA-N
MW360.33 g/mol
LogP2.49
Rot. Bonds5

About 3-ethoxy-2,2-dimethyl-1-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclobutane-1-carboxylic acid

3-ethoxy-2,2-dimethyl-1-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 120699758) has the molecular formula C16H19F3N2O4 and a molecular weight of 360.33 g/mol. Its IUPAC name is 3-ethoxy-2,2-dimethyl-1-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-2,2-dimethyl-1-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclobutane-1-carboxylic acid
PubChem CID120699758
Molecular FormulaC16H19F3N2O4
Molecular Weight360.33 g/mol
Exact Mass360.13
IUPAC Name3-ethoxy-2,2-dimethyl-1-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)c2ccc(C(F)(F)F)nc2)(C(=O)O)C1(C)C
InChIInChI=1S/C16H19F3N2O4/c1-4-25-11-7-15(13(23)24,14(11,2)3)21-12(22)9-5-6-10(20-8-9)16(17,18)19/h5-6,8,11H,4,7H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyGMPBKGOTMAZKKX-UHFFFAOYSA-N
XLogP2.49
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethoxy-1-[(4-ethoxybenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699262
3-ethoxy-1-[(5-fluoropyridine-2-carbonyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699717
1-[(3,5-difluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699634
trans-(1S,3S)-1-[(3-chloro-4-fluorobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 129470576
3-ethoxy-2,2-dimethyl-1-[(2-pyrimidin-2-yl-1,3-thiazole-5-carbonyl)amino]cyclobutane-1-carboxylic acid
CID 120699864
1-[[4-(carbamoylamino)benzoyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120700504
3-ethoxy-2,2-dimethyl-1-[[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]cyclobutane-1-carboxylic acid
CID 120700277
3-ethoxy-1-[(3-methoxy-4-nitrobenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120700079
3-ethoxy-2,2-dimethyl-1-[(4-pyridin-3-yloxybenzoyl)amino]cyclobutane-1-carboxylic acid
CID 120700571
3-ethoxy-1-[(3-fluoro-5-methylbenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699248
1-[(3-bromobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699444
1-(1,3-benzodioxole-5-carbonylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120700163

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2,2-dimethyl-1-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-ethoxy-2,2-dimethyl-1-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclobutane-1-carboxylic acid (CID 120699758) is 3-ethoxy-2,2-dimethyl-1-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-ethoxy-2,2-dimethyl-1-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-ethoxy-2,2-dimethyl-1-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclobutane-1-carboxylic acid is CCOC1CC(NC(=O)c2ccc(C(F)(F)F)nc2)(C(=O)O)C1(C)C.
What is the InChIKey of 3-ethoxy-2,2-dimethyl-1-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is GMPBKGOTMAZKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O4/c1-4-25-11-7-15(13(23)24,14(11,2)3)21-12(22)9-5-6-10(20-8-9)16(17,18)19/h5-6,8,11H,4,7H2,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 3-ethoxy-2,2-dimethyl-1-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclobutane-1-carboxylic acid?
3-ethoxy-2,2-dimethyl-1-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 360.33 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2,2-dimethyl-1-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120699758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).