(2R,3S)-3-(4-amino-3-fluorophenyl)-2-hydroxy-1-(4-methylpiperazin-1-yl)butan-1-one

C15H22FN3O2 — CID 154618408

IUPAC(2R,3S)-3-(4-amino-3-fluorophenyl)-2-hydroxy-1-(4-methylpiperazin-1-yl)butan-1-one
SMILESC[C@@H](c1ccc(N)c(F)c1)[C@@H](O)C(=O)N1CCN(C)CC1
InChIInChI=1S/C15H22FN3O2/c1-10(11-3-4-13(17)12(16)9-11)14(20)15(21)19-7-5-18(2)6-8-19/h3-4,9-10,14,20H,5-8,17H2,1-2H3/t10-,14+/m0/s1
InChIKeyWLNUEBFTOSRMSW-IINYFYTJSA-N
MW295.36 g/mol
LogP0.65
Rot. Bonds3

About (2R,3S)-3-(4-amino-3-fluorophenyl)-2-hydroxy-1-(4-methylpiperazin-1-yl)butan-1-one

(2R,3S)-3-(4-amino-3-fluorophenyl)-2-hydroxy-1-(4-methylpiperazin-1-yl)butan-1-one (PubChem CID 154618408) has the molecular formula C15H22FN3O2 and a molecular weight of 295.36 g/mol. Its IUPAC name is (2R,3S)-3-(4-amino-3-fluorophenyl)-2-hydroxy-1-(4-methylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name(2R,3S)-3-(4-amino-3-fluorophenyl)-2-hydroxy-1-(4-methylpiperazin-1-yl)butan-1-one
PubChem CID154618408
Molecular FormulaC15H22FN3O2
Molecular Weight295.36 g/mol
Exact Mass295.17
IUPAC Name(2R,3S)-3-(4-amino-3-fluorophenyl)-2-hydroxy-1-(4-methylpiperazin-1-yl)butan-1-one
SMILESC[C@@H](c1ccc(N)c(F)c1)[C@@H](O)C(=O)N1CCN(C)CC1
InChIInChI=1S/C15H22FN3O2/c1-10(11-3-4-13(17)12(16)9-11)14(20)15(21)19-7-5-18(2)6-8-19/h3-4,9-10,14,20H,5-8,17H2,1-2H3/t10-,14+/m0/s1
InChIKeyWLNUEBFTOSRMSW-IINYFYTJSA-N
XLogP0.65
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(4-amino-3-fluorophenyl)-2-hydroxy-1-(4-methylpiperazin-1-yl)butan-1-one?
The IUPAC name of (2R,3S)-3-(4-amino-3-fluorophenyl)-2-hydroxy-1-(4-methylpiperazin-1-yl)butan-1-one (CID 154618408) is (2R,3S)-3-(4-amino-3-fluorophenyl)-2-hydroxy-1-(4-methylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for (2R,3S)-3-(4-amino-3-fluorophenyl)-2-hydroxy-1-(4-methylpiperazin-1-yl)butan-1-one?
The canonical SMILES for (2R,3S)-3-(4-amino-3-fluorophenyl)-2-hydroxy-1-(4-methylpiperazin-1-yl)butan-1-one is C[C@@H](c1ccc(N)c(F)c1)[C@@H](O)C(=O)N1CCN(C)CC1.
What is the InChIKey of (2R,3S)-3-(4-amino-3-fluorophenyl)-2-hydroxy-1-(4-methylpiperazin-1-yl)butan-1-one?
The InChIKey is WLNUEBFTOSRMSW-IINYFYTJSA-N. The full InChI is InChI=1S/C15H22FN3O2/c1-10(11-3-4-13(17)12(16)9-11)14(20)15(21)19-7-5-18(2)6-8-19/h3-4,9-10,14,20H,5-8,17H2,1-2H3/t10-,14+/m0/s1.
What are the key properties of (2R,3S)-3-(4-amino-3-fluorophenyl)-2-hydroxy-1-(4-methylpiperazin-1-yl)butan-1-one?
(2R,3S)-3-(4-amino-3-fluorophenyl)-2-hydroxy-1-(4-methylpiperazin-1-yl)butan-1-one has a molecular weight of 295.36 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(4-amino-3-fluorophenyl)-2-hydroxy-1-(4-methylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 154618408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).