(3R)-3-(2-fluorophenyl)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]butan-1-one

C17H25FN2O2 — CID 95348820

IUPAC(3R)-3-(2-fluorophenyl)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]butan-1-one
SMILESC[C@H](O)CN1CCN(C(=O)C[C@@H](C)c2ccccc2F)CC1
InChIInChI=1S/C17H25FN2O2/c1-13(15-5-3-4-6-16(15)18)11-17(22)20-9-7-19(8-10-20)12-14(2)21/h3-6,13-14,21H,7-12H2,1-2H3/t13-,14+/m1/s1
InChIKeyIWSGYRMVTMWBRR-KGLIPLIRSA-N
MW308.40 g/mol
LogP1.84
Rot. Bonds5

About (3R)-3-(2-fluorophenyl)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]butan-1-one

(3R)-3-(2-fluorophenyl)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]butan-1-one (PubChem CID 95348820) has the molecular formula C17H25FN2O2 and a molecular weight of 308.40 g/mol. Its IUPAC name is (3R)-3-(2-fluorophenyl)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name(3R)-3-(2-fluorophenyl)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]butan-1-one
PubChem CID95348820
Molecular FormulaC17H25FN2O2
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Name(3R)-3-(2-fluorophenyl)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]butan-1-one
SMILESC[C@H](O)CN1CCN(C(=O)C[C@@H](C)c2ccccc2F)CC1
InChIInChI=1S/C17H25FN2O2/c1-13(15-5-3-4-6-16(15)18)11-17(22)20-9-7-19(8-10-20)12-14(2)21/h3-6,13-14,21H,7-12H2,1-2H3/t13-,14+/m1/s1
InChIKeyIWSGYRMVTMWBRR-KGLIPLIRSA-N
XLogP1.84
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R)-3-(2-fluorophenyl)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]butan-1-one with MolForge

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Related Compounds

1-[3-(2-fluorophenyl)butanoyl]piperidine-4-carboxylic acid
CID 119166742
1-[(3S)-3-(2-fluorophenyl)butanoyl]piperidine-4-carboxylic acid
CID 124688108
3-(2-fluorophenyl)-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119403904
(3R)-3-(2-fluorophenyl)-1-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazin-1-yl]butan-1-one
CID 124733179
N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-(2-fluorophenyl)butanamide
CID 122131852
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-fluorophenyl)butan-1-one;hydrochloride
CID 119520970
4-[2-(2-fluorophenyl)-2-hydroxyethyl]-N,N-dimethylpiperazine-1-carboxamide
CID 110889743
(3S)-3-(2-fluorophenyl)-1-[(3S)-3-methylpiperazin-1-yl]butan-1-one
CID 124694280
6-[3-(2-fluorophenyl)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175510
2-(2-fluorophenyl)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-2-methylpropan-1-one
CID 95607274
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2-fluorophenyl)butan-1-one;hydrochloride
CID 120658547
2-(2-fluorophenyl)-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone
CID 60590521

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-fluorophenyl)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]butan-1-one?
The IUPAC name of (3R)-3-(2-fluorophenyl)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]butan-1-one (CID 95348820) is (3R)-3-(2-fluorophenyl)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for (3R)-3-(2-fluorophenyl)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for (3R)-3-(2-fluorophenyl)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]butan-1-one is C[C@H](O)CN1CCN(C(=O)C[C@@H](C)c2ccccc2F)CC1.
What is the InChIKey of (3R)-3-(2-fluorophenyl)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]butan-1-one?
The InChIKey is IWSGYRMVTMWBRR-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H25FN2O2/c1-13(15-5-3-4-6-16(15)18)11-17(22)20-9-7-19(8-10-20)12-14(2)21/h3-6,13-14,21H,7-12H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of (3R)-3-(2-fluorophenyl)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]butan-1-one?
(3R)-3-(2-fluorophenyl)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]butan-1-one has a molecular weight of 308.40 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-fluorophenyl)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 95348820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).