(2S,3S,4R,5R)-5-(aminomethyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol

C16H24FN3O3 — CID 28961844

IUPAC(2S,3S,4R,5R)-5-(aminomethyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol
SMILESNC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C16H24FN3O3/c17-11-1-3-12(4-2-11)19-5-7-20(8-6-19)15-13(9-18)23-14(10-21)16(15)22/h1-4,13-16,21-22H,5-10,18H2/t13-,14+,15+,16-/m1/s1
InChIKeyIEARSSSKVUHPEZ-FXUDXRNXSA-N
MW325.38 g/mol
LogP-0.60
Rot. Bonds4

About (2S,3S,4R,5R)-5-(aminomethyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol

(2S,3S,4R,5R)-5-(aminomethyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 28961844) has the molecular formula C16H24FN3O3 and a molecular weight of 325.38 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-(aminomethyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-(aminomethyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol
PubChem CID28961844
Molecular FormulaC16H24FN3O3
Molecular Weight325.38 g/mol
Exact Mass325.18
IUPAC Name(2S,3S,4R,5R)-5-(aminomethyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol
SMILESNC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C16H24FN3O3/c17-11-1-3-12(4-2-11)19-5-7-20(8-6-19)15-13(9-18)23-14(10-21)16(15)22/h1-4,13-16,21-22H,5-10,18H2/t13-,14+,15+,16-/m1/s1
InChIKeyIEARSSSKVUHPEZ-FXUDXRNXSA-N
XLogP-0.60
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3S,4R,5R)-5-(aminomethyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol with MolForge

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Related Compounds

4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]benzenesulfonamide
CID 28961348
(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol
CID 95232163
1-(2,4-difluorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]urea
CID 28961407
(2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-(4-phenylpiperazin-1-yl)oxolan-3-ol
CID 28961415
N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-2-methoxyacetamide
CID 28961846
4-fluoro-N-[[(2R,3R,4S,5S)-3-[4-(4-fluorophenyl)piperazin-1-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]benzenesulfonamide
CID 28961863
(2S,3S,4R,5R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]oxolan-3-ol
CID 28961881
(2S,3S,4R,5R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)-5-[(oxan-4-ylamino)methyl]oxolan-3-ol
CID 28961883
(2S,3S,4R,5R)-5-[(dimethylamino)methyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 28961893
(2S,3S,4R,5R)-5-[(dimethylamino)methyl]-2-(hydroxymethyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol
CID 28961944
(S)-3-butoxy-1-[4-(o-fluorophenyl)-1-piperazinyl]-2-propanol
CID 42588270
N-p-Fluorophenyl-D-glucosylamine-
CID 171384019

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-(aminomethyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2S,3S,4R,5R)-5-(aminomethyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol (CID 28961844) is (2S,3S,4R,5R)-5-(aminomethyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2S,3S,4R,5R)-5-(aminomethyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2S,3S,4R,5R)-5-(aminomethyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol is NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (2S,3S,4R,5R)-5-(aminomethyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is IEARSSSKVUHPEZ-FXUDXRNXSA-N. The full InChI is InChI=1S/C16H24FN3O3/c17-11-1-3-12(4-2-11)19-5-7-20(8-6-19)15-13(9-18)23-14(10-21)16(15)22/h1-4,13-16,21-22H,5-10,18H2/t13-,14+,15+,16-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-5-(aminomethyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol?
(2S,3S,4R,5R)-5-(aminomethyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 325.38 g/mol, XLogP of -0.60, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-(aminomethyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 28961844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).