(2S)-1-[(4-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol

C21H26FNO3 — CID 93099028

IUPAC(2S)-1-[(4-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol
SMILESO[C@H](COc1ccccc1)CN(Cc1ccc(F)cc1)C[C@@H]1CCCO1
InChIInChI=1S/C21H26FNO3/c22-18-10-8-17(9-11-18)13-23(15-21-7-4-12-25-21)14-19(24)16-26-20-5-2-1-3-6-20/h1-3,5-6,8-11,19,21,24H,4,7,12-16H2/t19-,21-/m0/s1
InChIKeyJHVZWJLKIRYOHD-FPOVZHCZSA-N
MW359.44 g/mol
LogP3.25
Rot. Bonds9

About (2S)-1-[(4-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol

(2S)-1-[(4-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol (PubChem CID 93099028) has the molecular formula C21H26FNO3 and a molecular weight of 359.44 g/mol. Its IUPAC name is (2S)-1-[(4-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(4-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol
PubChem CID93099028
Molecular FormulaC21H26FNO3
Molecular Weight359.44 g/mol
Exact Mass359.19
IUPAC Name(2S)-1-[(4-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol
SMILESO[C@H](COc1ccccc1)CN(Cc1ccc(F)cc1)C[C@@H]1CCCO1
InChIInChI=1S/C21H26FNO3/c22-18-10-8-17(9-11-18)13-23(15-21-7-4-12-25-21)14-19(24)16-26-20-5-2-1-3-6-20/h1-3,5-6,8-11,19,21,24H,4,7,12-16H2/t19-,21-/m0/s1
InChIKeyJHVZWJLKIRYOHD-FPOVZHCZSA-N
XLogP3.25
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(4-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol with MolForge

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Related Compounds

(2R)-1-[benzyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol
CID 129419580
(2R)-1-[[(2S)-oxolan-2-yl]methyl-(thiophen-3-ylmethyl)amino]-3-phenoxypropan-2-ol
CID 93147229
(2S)-1-[(3-methylphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol
CID 93163081
(2R)-1-[(2-methylphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol
CID 129428443
(2R)-1-(2-methylphenoxy)-3-[(4-methylphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol
CID 98688528
(2R)-1-[(4-fluorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 129423157
(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-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 98629549
1-[benzyl(oxolan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 24713650
1-[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]-3-(4-phenylphenoxy)propan-2-ol
CID 18267024
(2S)-1-[(2,4-difluorophenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 129426977
(2R)-1-[(4-methoxyphenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93160616

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol?
The IUPAC name of (2S)-1-[(4-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol (CID 93099028) is (2S)-1-[(4-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[(4-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol?
The canonical SMILES for (2S)-1-[(4-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol is O[C@H](COc1ccccc1)CN(Cc1ccc(F)cc1)C[C@@H]1CCCO1.
What is the InChIKey of (2S)-1-[(4-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol?
The InChIKey is JHVZWJLKIRYOHD-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H26FNO3/c22-18-10-8-17(9-11-18)13-23(15-21-7-4-12-25-21)14-19(24)16-26-20-5-2-1-3-6-20/h1-3,5-6,8-11,19,21,24H,4,7,12-16H2/t19-,21-/m0/s1.
What are the key properties of (2S)-1-[(4-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol?
(2S)-1-[(4-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol has a molecular weight of 359.44 g/mol, XLogP of 3.25, 9 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-[[(2S)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol is sourced from PubChem (CID 93099028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).