(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(hydroxymethyl)piperazin-2-one

C15H18F3N3O3 — CID 54583546

IUPAC(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(hydroxymethyl)piperazin-2-one
SMILESN[C@@H](CC(=O)N1CCNC(=O)[C@H]1CO)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C15H18F3N3O3/c16-10-6-12(18)11(17)4-8(10)3-9(19)5-14(23)21-2-1-20-15(24)13(21)7-22/h4,6,9,13,22H,1-3,5,7,19H2,(H,20,24)/t9-,13-/m1/s1
InChIKeyODSSBZWIDFBSSV-NOZJJQNGSA-N
MW345.32 g/mol
LogP-0.32
Rot. Bonds5

About (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(hydroxymethyl)piperazin-2-one

(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(hydroxymethyl)piperazin-2-one (PubChem CID 54583546) has the molecular formula C15H18F3N3O3 and a molecular weight of 345.32 g/mol. Its IUPAC name is (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(hydroxymethyl)piperazin-2-one.

Molecular Properties

Compound Name(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(hydroxymethyl)piperazin-2-one
PubChem CID54583546
Molecular FormulaC15H18F3N3O3
Molecular Weight345.32 g/mol
Exact Mass345.13
IUPAC Name(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(hydroxymethyl)piperazin-2-one
SMILESN[C@@H](CC(=O)N1CCNC(=O)[C@H]1CO)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C15H18F3N3O3/c16-10-6-12(18)11(17)4-8(10)3-9(19)5-14(23)21-2-1-20-15(24)13(21)7-22/h4,6,9,13,22H,1-3,5,7,19H2,(H,20,24)/t9-,13-/m1/s1
InChIKeyODSSBZWIDFBSSV-NOZJJQNGSA-N
XLogP-0.32
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(hydroxymethyl)piperazin-2-one?
The IUPAC name of (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(hydroxymethyl)piperazin-2-one (CID 54583546) is (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(hydroxymethyl)piperazin-2-one.
What is the SMILES notation for (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(hydroxymethyl)piperazin-2-one?
The canonical SMILES for (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(hydroxymethyl)piperazin-2-one is N[C@@H](CC(=O)N1CCNC(=O)[C@H]1CO)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(hydroxymethyl)piperazin-2-one?
The InChIKey is ODSSBZWIDFBSSV-NOZJJQNGSA-N. The full InChI is InChI=1S/C15H18F3N3O3/c16-10-6-12(18)11(17)4-8(10)3-9(19)5-14(23)21-2-1-20-15(24)13(21)7-22/h4,6,9,13,22H,1-3,5,7,19H2,(H,20,24)/t9-,13-/m1/s1.
What are the key properties of (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(hydroxymethyl)piperazin-2-one?
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(hydroxymethyl)piperazin-2-one has a molecular weight of 345.32 g/mol, XLogP of -0.32, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(hydroxymethyl)piperazin-2-one is sourced from PubChem (CID 54583546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).