(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-2-[(3-methylbutylamino)methyl]oxan-3-ol

C21H29FN2O3 — CID 75536258

IUPAC(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-2-[(3-methylbutylamino)methyl]oxan-3-ol
SMILESCC(C)CCNC[C@H]1O[C@H](Cc2cc(-c3ccc(F)cc3)on2)CC[C@@H]1O
InChIInChI=1S/C21H29FN2O3/c1-14(2)9-10-23-13-21-19(25)8-7-18(26-21)11-17-12-20(27-24-17)15-3-5-16(22)6-4-15/h3-6,12,14,18-19,21,23,25H,7-11,13H2,1-2H3/t18-,19-,21+/m0/s1
InChIKeyKTMILQMJXPTFQB-IRFCIJBXSA-N
MW376.47 g/mol
LogP3.57
Rot. Bonds8

About (2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-2-[(3-methylbutylamino)methyl]oxan-3-ol

(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-2-[(3-methylbutylamino)methyl]oxan-3-ol (PubChem CID 75536258) has the molecular formula C21H29FN2O3 and a molecular weight of 376.47 g/mol. Its IUPAC name is (2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-2-[(3-methylbutylamino)methyl]oxan-3-ol.

Molecular Properties

Compound Name(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-2-[(3-methylbutylamino)methyl]oxan-3-ol
PubChem CID75536258
Molecular FormulaC21H29FN2O3
Molecular Weight376.47 g/mol
Exact Mass376.22
IUPAC Name(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-2-[(3-methylbutylamino)methyl]oxan-3-ol
SMILESCC(C)CCNC[C@H]1O[C@H](Cc2cc(-c3ccc(F)cc3)on2)CC[C@@H]1O
InChIInChI=1S/C21H29FN2O3/c1-14(2)9-10-23-13-21-19(25)8-7-18(26-21)11-17-12-20(27-24-17)15-3-5-16(22)6-4-15/h3-6,12,14,18-19,21,23,25H,7-11,13H2,1-2H3/t18-,19-,21+/m0/s1
InChIKeyKTMILQMJXPTFQB-IRFCIJBXSA-N
XLogP3.57
TPSA67.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-3-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]urea
CID 75366945
(2R,3S,6S)-2-[(cyclohexylamino)methyl]-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol
CID 75536255
(2S,3R,4R,5S)-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]oxane-3,4-diol
CID 10716149
(2R,3S,6S)-2-[[(2-chlorophenyl)methylamino]methyl]-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol
CID 75366949
2-fluoro-N-[[(2R,3S,6S)-3-hydroxy-6-[[5-(piperazin-1-ylmethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]benzamide
CID 75367037
(2R,3S,6S)-2-(aminomethyl)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol
CID 75366939
2-fluoro-N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]benzamide
CID 75366942
4-fluoro-N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]benzamide
CID 75366943
(2R,3S,6S)-2-(diethylaminomethyl)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol
CID 75366948
N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-2-methoxyacetamide
CID 75536242
N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-2,2-dimethylpropanamide
CID 75536243
(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-2-[[(1-methylpiperidin-4-yl)amino]methyl]oxan-3-ol
CID 75536259

Frequently Asked Questions

What is the IUPAC name of (2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-2-[(3-methylbutylamino)methyl]oxan-3-ol?
The IUPAC name of (2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-2-[(3-methylbutylamino)methyl]oxan-3-ol (CID 75536258) is (2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-2-[(3-methylbutylamino)methyl]oxan-3-ol.
What is the SMILES notation for (2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-2-[(3-methylbutylamino)methyl]oxan-3-ol?
The canonical SMILES for (2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-2-[(3-methylbutylamino)methyl]oxan-3-ol is CC(C)CCNC[C@H]1O[C@H](Cc2cc(-c3ccc(F)cc3)on2)CC[C@@H]1O.
What is the InChIKey of (2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-2-[(3-methylbutylamino)methyl]oxan-3-ol?
The InChIKey is KTMILQMJXPTFQB-IRFCIJBXSA-N. The full InChI is InChI=1S/C21H29FN2O3/c1-14(2)9-10-23-13-21-19(25)8-7-18(26-21)11-17-12-20(27-24-17)15-3-5-16(22)6-4-15/h3-6,12,14,18-19,21,23,25H,7-11,13H2,1-2H3/t18-,19-,21+/m0/s1.
What are the key properties of (2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-2-[(3-methylbutylamino)methyl]oxan-3-ol?
(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-2-[(3-methylbutylamino)methyl]oxan-3-ol has a molecular weight of 376.47 g/mol, XLogP of 3.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-2-[(3-methylbutylamino)methyl]oxan-3-ol is sourced from PubChem (CID 75536258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).