2-[(4-ethylpiperidine-4-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

C12H19F3N2O3 — CID 79798054

IUPAC2-[(4-ethylpiperidine-4-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCC1(C(=O)NC(C)(C(=O)O)C(F)(F)F)CCNCC1
InChIInChI=1S/C12H19F3N2O3/c1-3-11(4-6-16-7-5-11)8(18)17-10(2,9(19)20)12(13,14)15/h16H,3-7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyYABIIKOODMCDKJ-UHFFFAOYSA-N
MW296.29 g/mol
LogP1.29
Rot. Bonds4

About 2-[(4-ethylpiperidine-4-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(4-ethylpiperidine-4-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79798054) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 2-[(4-ethylpiperidine-4-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(4-ethylpiperidine-4-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79798054
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name2-[(4-ethylpiperidine-4-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCC1(C(=O)NC(C)(C(=O)O)C(F)(F)F)CCNCC1
InChIInChI=1S/C12H19F3N2O3/c1-3-11(4-6-16-7-5-11)8(18)17-10(2,9(19)20)12(13,14)15/h16H,3-7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyYABIIKOODMCDKJ-UHFFFAOYSA-N
XLogP1.29
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylpiperidine-4-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(4-ethylpiperidine-4-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79798054) is 2-[(4-ethylpiperidine-4-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(4-ethylpiperidine-4-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(4-ethylpiperidine-4-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is CCC1(C(=O)NC(C)(C(=O)O)C(F)(F)F)CCNCC1.
What is the InChIKey of 2-[(4-ethylpiperidine-4-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is YABIIKOODMCDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-3-11(4-6-16-7-5-11)8(18)17-10(2,9(19)20)12(13,14)15/h16H,3-7H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(4-ethylpiperidine-4-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(4-ethylpiperidine-4-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 296.29 g/mol, XLogP of 1.29, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylpiperidine-4-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79798054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).