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

C11H17F3N2O4 — CID 79800888

IUPAC3,3,3-trifluoro-2-[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(NC(=O)N1CCCCC1CO)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H17F3N2O4/c1-10(8(18)19,11(12,13)14)15-9(20)16-5-3-2-4-7(16)6-17/h7,17H,2-6H2,1H3,(H,15,20)(H,18,19)
InChIKeyOWSUCBMOYHNKHA-UHFFFAOYSA-N
MW298.26 g/mol
LogP0.95
Rot. Bonds3

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

3,3,3-trifluoro-2-[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]-2-methylpropanoic acid (PubChem CID 79800888) has the molecular formula C11H17F3N2O4 and a molecular weight of 298.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]-2-methylpropanoic acid
PubChem CID79800888
Molecular FormulaC11H17F3N2O4
Molecular Weight298.26 g/mol
Exact Mass298.11
IUPAC Name3,3,3-trifluoro-2-[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]-2-methylpropanoic acid
SMILESCC(NC(=O)N1CCCCC1CO)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H17F3N2O4/c1-10(8(18)19,11(12,13)14)15-9(20)16-5-3-2-4-7(16)6-17/h7,17H,2-6H2,1H3,(H,15,20)(H,18,19)
InChIKeyOWSUCBMOYHNKHA-UHFFFAOYSA-N
XLogP0.95
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]-2-methylpropanoic acid (CID 79800888) is 3,3,3-trifluoro-2-[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]-2-methylpropanoic acid is CC(NC(=O)N1CCCCC1CO)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]-2-methylpropanoic acid?
The InChIKey is OWSUCBMOYHNKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O4/c1-10(8(18)19,11(12,13)14)15-9(20)16-5-3-2-4-7(16)6-17/h7,17H,2-6H2,1H3,(H,15,20)(H,18,19).
What are the key properties of 3,3,3-trifluoro-2-[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]-2-methylpropanoic acid?
3,3,3-trifluoro-2-[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]-2-methylpropanoic acid has a molecular weight of 298.26 g/mol, XLogP of 0.95, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 79800888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).