(5-fluoro-2-hydroxyphenyl)-[(2S)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]methanone

C15H21FN2O3 — CID 129429747

IUPAC(5-fluoro-2-hydroxyphenyl)-[(2S)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]methanone
SMILESC[C@H](O)CN1CCN(C(=O)c2cc(F)ccc2O)[C@@H](C)C1
InChIInChI=1S/C15H21FN2O3/c1-10-8-17(9-11(2)19)5-6-18(10)15(21)13-7-12(16)3-4-14(13)20/h3-4,7,10-11,19-20H,5-6,8-9H2,1-2H3/t10-,11-/m0/s1
InChIKeyICEYBNKSRGRAGH-QWRGUYRKSA-N
MW296.34 g/mol
LogP1.06
Rot. Bonds3

About (5-fluoro-2-hydroxyphenyl)-[(2S)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]methanone

(5-fluoro-2-hydroxyphenyl)-[(2S)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]methanone (PubChem CID 129429747) has the molecular formula C15H21FN2O3 and a molecular weight of 296.34 g/mol. Its IUPAC name is (5-fluoro-2-hydroxyphenyl)-[(2S)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-fluoro-2-hydroxyphenyl)-[(2S)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]methanone
PubChem CID129429747
Molecular FormulaC15H21FN2O3
Molecular Weight296.34 g/mol
Exact Mass296.15
IUPAC Name(5-fluoro-2-hydroxyphenyl)-[(2S)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]methanone
SMILESC[C@H](O)CN1CCN(C(=O)c2cc(F)ccc2O)[C@@H](C)C1
InChIInChI=1S/C15H21FN2O3/c1-10-8-17(9-11(2)19)5-6-18(10)15(21)13-7-12(16)3-4-14(13)20/h3-4,7,10-11,19-20H,5-6,8-9H2,1-2H3/t10-,11-/m0/s1
InChIKeyICEYBNKSRGRAGH-QWRGUYRKSA-N
XLogP1.06
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-hydroxyphenyl)-[(2S)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]methanone?
The IUPAC name of (5-fluoro-2-hydroxyphenyl)-[(2S)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]methanone (CID 129429747) is (5-fluoro-2-hydroxyphenyl)-[(2S)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (5-fluoro-2-hydroxyphenyl)-[(2S)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]methanone?
The canonical SMILES for (5-fluoro-2-hydroxyphenyl)-[(2S)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]methanone is C[C@H](O)CN1CCN(C(=O)c2cc(F)ccc2O)[C@@H](C)C1.
What is the InChIKey of (5-fluoro-2-hydroxyphenyl)-[(2S)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]methanone?
The InChIKey is ICEYBNKSRGRAGH-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H21FN2O3/c1-10-8-17(9-11(2)19)5-6-18(10)15(21)13-7-12(16)3-4-14(13)20/h3-4,7,10-11,19-20H,5-6,8-9H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of (5-fluoro-2-hydroxyphenyl)-[(2S)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]methanone?
(5-fluoro-2-hydroxyphenyl)-[(2S)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]methanone has a molecular weight of 296.34 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-hydroxyphenyl)-[(2S)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 129429747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).