(2S)-1-[(4-fluorophenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]butan-2-ol

C21H25FN2O2 — CID 98629322

IUPAC(2S)-1-[(4-fluorophenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]butan-2-ol
SMILESCC[C@H](O)CN(Cc1ccc(F)cc1)C[C@H]1CC(c2ccccc2)=NO1
InChIInChI=1S/C21H25FN2O2/c1-2-19(25)14-24(13-16-8-10-18(22)11-9-16)15-20-12-21(23-26-20)17-6-4-3-5-7-17/h3-11,19-20,25H,2,12-15H2,1H3/t19-,20+/m0/s1
InChIKeyPUPIPBSVKMXEEU-VQTJNVASSA-N
MW356.44 g/mol
LogP3.59
Rot. Bonds8

About (2S)-1-[(4-fluorophenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]butan-2-ol

(2S)-1-[(4-fluorophenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]butan-2-ol (PubChem CID 98629322) has the molecular formula C21H25FN2O2 and a molecular weight of 356.44 g/mol. Its IUPAC name is (2S)-1-[(4-fluorophenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]butan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(4-fluorophenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]butan-2-ol
PubChem CID98629322
Molecular FormulaC21H25FN2O2
Molecular Weight356.44 g/mol
Exact Mass356.19
IUPAC Name(2S)-1-[(4-fluorophenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]butan-2-ol
SMILESCC[C@H](O)CN(Cc1ccc(F)cc1)C[C@H]1CC(c2ccccc2)=NO1
InChIInChI=1S/C21H25FN2O2/c1-2-19(25)14-24(13-16-8-10-18(22)11-9-16)15-20-12-21(23-26-20)17-6-4-3-5-7-17/h3-11,19-20,25H,2,12-15H2,1H3/t19-,20+/m0/s1
InChIKeyPUPIPBSVKMXEEU-VQTJNVASSA-N
XLogP3.59
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[(4-fluorophenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]pentan-2-ol
CID 98629660
1-[(4-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-3-methoxypropan-2-ol
CID 46014544
1-[(4-fluorophenyl)methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 46014182
(2R)-1-[(4-fluorophenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenoxypropan-2-ol
CID 98629441
(2R)-1-[(4-fluorophenyl)methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 93178138
(2R)-1-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 98629549
(2S)-1-[(4-fluorophenyl)methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93178152
(2S)-1-[[(5S)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 93177389
(2S)-1-[methyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]butan-2-ol
CID 93177696
(2R)-1-[benzyl-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93177650
1-[benzyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 46014370
(2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 98629380

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4-fluorophenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]butan-2-ol?
The IUPAC name of (2S)-1-[(4-fluorophenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]butan-2-ol (CID 98629322) is (2S)-1-[(4-fluorophenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]butan-2-ol.
What is the SMILES notation for (2S)-1-[(4-fluorophenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]butan-2-ol?
The canonical SMILES for (2S)-1-[(4-fluorophenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]butan-2-ol is CC[C@H](O)CN(Cc1ccc(F)cc1)C[C@H]1CC(c2ccccc2)=NO1.
What is the InChIKey of (2S)-1-[(4-fluorophenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]butan-2-ol?
The InChIKey is PUPIPBSVKMXEEU-VQTJNVASSA-N. The full InChI is InChI=1S/C21H25FN2O2/c1-2-19(25)14-24(13-16-8-10-18(22)11-9-16)15-20-12-21(23-26-20)17-6-4-3-5-7-17/h3-11,19-20,25H,2,12-15H2,1H3/t19-,20+/m0/s1.
What are the key properties of (2S)-1-[(4-fluorophenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]butan-2-ol?
(2S)-1-[(4-fluorophenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]butan-2-ol has a molecular weight of 356.44 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4-fluorophenyl)methyl-[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]butan-2-ol is sourced from PubChem (CID 98629322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).