(2R)-4-amino-4-oxo-2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid

C11H16F3N3O4 — CID 107828180

IUPAC(2R)-4-amino-4-oxo-2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
SMILESNC(=O)C[C@@H](NC(=O)N1CCCC(C(F)(F)F)C1)C(=O)O
InChIInChI=1S/C11H16F3N3O4/c12-11(13,14)6-2-1-3-17(5-6)10(21)16-7(9(19)20)4-8(15)18/h6-7H,1-5H2,(H2,15,18)(H,16,21)(H,19,20)/t6?,7-/m1/s1
InChIKeyGTDBAXQVELWCHZ-COBSHVIPSA-N
MW311.26 g/mol
LogP0.30
Rot. Bonds4

About (2R)-4-amino-4-oxo-2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid

(2R)-4-amino-4-oxo-2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid (PubChem CID 107828180) has the molecular formula C11H16F3N3O4 and a molecular weight of 311.26 g/mol. Its IUPAC name is (2R)-4-amino-4-oxo-2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-4-oxo-2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
PubChem CID107828180
Molecular FormulaC11H16F3N3O4
Molecular Weight311.26 g/mol
Exact Mass311.11
IUPAC Name(2R)-4-amino-4-oxo-2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid
SMILESNC(=O)C[C@@H](NC(=O)N1CCCC(C(F)(F)F)C1)C(=O)O
InChIInChI=1S/C11H16F3N3O4/c12-11(13,14)6-2-1-3-17(5-6)10(21)16-7(9(19)20)4-8(15)18/h6-7H,1-5H2,(H2,15,18)(H,16,21)(H,19,20)/t6?,7-/m1/s1
InChIKeyGTDBAXQVELWCHZ-COBSHVIPSA-N
XLogP0.30
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-4-oxo-2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid?
The IUPAC name of (2R)-4-amino-4-oxo-2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid (CID 107828180) is (2R)-4-amino-4-oxo-2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2R)-4-amino-4-oxo-2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid?
The canonical SMILES for (2R)-4-amino-4-oxo-2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid is NC(=O)C[C@@H](NC(=O)N1CCCC(C(F)(F)F)C1)C(=O)O.
What is the InChIKey of (2R)-4-amino-4-oxo-2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid?
The InChIKey is GTDBAXQVELWCHZ-COBSHVIPSA-N. The full InChI is InChI=1S/C11H16F3N3O4/c12-11(13,14)6-2-1-3-17(5-6)10(21)16-7(9(19)20)4-8(15)18/h6-7H,1-5H2,(H2,15,18)(H,16,21)(H,19,20)/t6?,7-/m1/s1.
What are the key properties of (2R)-4-amino-4-oxo-2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid?
(2R)-4-amino-4-oxo-2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid has a molecular weight of 311.26 g/mol, XLogP of 0.30, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-4-oxo-2-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 107828180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).