3-hydroxy-3-methyl-4-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid

C12H19F3N2O4 — CID 66003234

IUPAC3-hydroxy-3-methyl-4-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
SMILESCC(O)(CNC(=O)N1CCCC(C(F)(F)F)C1)CC(=O)O
InChIInChI=1S/C12H19F3N2O4/c1-11(21,5-9(18)19)7-16-10(20)17-4-2-3-8(6-17)12(13,14)15/h8,21H,2-7H2,1H3,(H,16,20)(H,18,19)
InChIKeyXUCVQTXZSJIQOG-UHFFFAOYSA-N
MW312.29 g/mol
LogP1.20
Rot. Bonds4

About 3-hydroxy-3-methyl-4-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid

3-hydroxy-3-methyl-4-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid (PubChem CID 66003234) has the molecular formula C12H19F3N2O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-4-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-4-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
PubChem CID66003234
Molecular FormulaC12H19F3N2O4
Molecular Weight312.29 g/mol
Exact Mass312.13
IUPAC Name3-hydroxy-3-methyl-4-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
SMILESCC(O)(CNC(=O)N1CCCC(C(F)(F)F)C1)CC(=O)O
InChIInChI=1S/C12H19F3N2O4/c1-11(21,5-9(18)19)7-16-10(20)17-4-2-3-8(6-17)12(13,14)15/h8,21H,2-7H2,1H3,(H,16,20)(H,18,19)
InChIKeyXUCVQTXZSJIQOG-UHFFFAOYSA-N
XLogP1.20
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-4-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid?
The IUPAC name of 3-hydroxy-3-methyl-4-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid (CID 66003234) is 3-hydroxy-3-methyl-4-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for 3-hydroxy-3-methyl-4-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid?
The canonical SMILES for 3-hydroxy-3-methyl-4-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid is CC(O)(CNC(=O)N1CCCC(C(F)(F)F)C1)CC(=O)O.
What is the InChIKey of 3-hydroxy-3-methyl-4-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid?
The InChIKey is XUCVQTXZSJIQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O4/c1-11(21,5-9(18)19)7-16-10(20)17-4-2-3-8(6-17)12(13,14)15/h8,21H,2-7H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 3-hydroxy-3-methyl-4-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid?
3-hydroxy-3-methyl-4-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid has a molecular weight of 312.29 g/mol, XLogP of 1.20, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-4-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 66003234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).