2-[(2-ethylpiperidine-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

C12H19F3N2O3 — CID 79801729

IUPAC2-[(2-ethylpiperidine-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCC1CCCCN1C(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H19F3N2O3/c1-3-8-6-4-5-7-17(8)10(20)16-11(2,9(18)19)12(13,14)15/h8H,3-7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyUGUMHDWFVPIVJS-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.37
Rot. Bonds3

About 2-[(2-ethylpiperidine-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(2-ethylpiperidine-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79801729) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 2-[(2-ethylpiperidine-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2-ethylpiperidine-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79801729
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name2-[(2-ethylpiperidine-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCC1CCCCN1C(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H19F3N2O3/c1-3-8-6-4-5-7-17(8)10(20)16-11(2,9(18)19)12(13,14)15/h8H,3-7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyUGUMHDWFVPIVJS-UHFFFAOYSA-N
XLogP2.37
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,3,3-trifluoro-2-[[2-(hydroxymethyl)azepane-1-carbonyl]amino]-2-methylpropanoic acid
CID 116635696
2-[(2-ethylpiperidine-1-carbonyl)amino]-2-methylpropanoic acid
CID 61267134
2-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79788868
2-[(2-ethylazepane-1-carbonyl)amino]-2-methylbutanoic acid
CID 113441850
3-[(2-ethylazepane-1-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 113441841
3,3,3-trifluoro-2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)amino]-2-methylpropanoic acid
CID 79791708
3,3,3-trifluoro-2-methyl-2-(pyrrolidine-1-carbonylamino)propanoic acid
CID 79793601
2-[(4-ethylazepane-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79789315
2-[[(2-ethylazepane-1-carbonyl)amino]methyl]-2-methylbutanoic acid
CID 104691013
N-cyclopentyl-2-ethylpiperidine-1-carboxamide
CID 17174323
2-ethylazepane-1-carbohydrazide
CID 104691127
2-[1-(tert-butylcarbamoyl)piperidin-2-yl]acetic acid
CID 61010694

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethylpiperidine-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(2-ethylpiperidine-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79801729) is 2-[(2-ethylpiperidine-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2-ethylpiperidine-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(2-ethylpiperidine-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is CCC1CCCCN1C(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(2-ethylpiperidine-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is UGUMHDWFVPIVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-3-8-6-4-5-7-17(8)10(20)16-11(2,9(18)19)12(13,14)15/h8H,3-7H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 2-[(2-ethylpiperidine-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(2-ethylpiperidine-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 296.29 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethylpiperidine-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79801729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).