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

C27H29FN2O3 — CID 93177479

IUPAC(2S)-1-[benzyl-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
SMILESO[C@H](COCc1ccccc1)CN(Cc1ccccc1)C[C@H]1CC(c2ccccc2F)=NO1
InChIInChI=1S/C27H29FN2O3/c28-26-14-8-7-13-25(26)27-15-24(33-29-27)18-30(16-21-9-3-1-4-10-21)17-23(31)20-32-19-22-11-5-2-6-12-22/h1-14,23-24,31H,15-20H2/t23-,24+/m0/s1
InChIKeyVKGQATDSZHLVSF-BJKOFHAPSA-N
MW448.54 g/mol
LogP4.40
Rot. Bonds11

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

(2S)-1-[benzyl-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol (PubChem CID 93177479) has the molecular formula C27H29FN2O3 and a molecular weight of 448.54 g/mol. Its IUPAC name is (2S)-1-[benzyl-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[benzyl-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
PubChem CID93177479
Molecular FormulaC27H29FN2O3
Molecular Weight448.54 g/mol
Exact Mass448.22
IUPAC Name(2S)-1-[benzyl-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
SMILESO[C@H](COCc1ccccc1)CN(Cc1ccccc1)C[C@H]1CC(c2ccccc2F)=NO1
InChIInChI=1S/C27H29FN2O3/c28-26-14-8-7-13-25(26)27-15-24(33-29-27)18-30(16-21-9-3-1-4-10-21)17-23(31)20-32-19-22-11-5-2-6-12-22/h1-14,23-24,31H,15-20H2/t23-,24+/m0/s1
InChIKeyVKGQATDSZHLVSF-BJKOFHAPSA-N
XLogP4.40
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-[benzyl-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 98629899
1-[benzyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 46014288
(2R)-1-[benzyl-[[(5S)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol
CID 93177489
(2R)-1-[benzyl-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
CID 99728451
1-[[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-fluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 46014324
(2R)-1-[(2,4-difluorophenyl)methyl-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
CID 99731136
(2R)-1-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 129424600
(2R)-1-[[(5R)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(4-fluorophenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 98629786
(2R)-1-[benzyl-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 99730480
(2S)-1-[benzyl-[[(5R)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 93177235
1-[(2-chlorophenyl)methyl-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
CID 46014351
(2S)-1-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-3-phenylmethoxypropan-2-ol
CID 98629412

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[benzyl-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol?
The IUPAC name of (2S)-1-[benzyl-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol (CID 93177479) is (2S)-1-[benzyl-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[benzyl-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol?
The canonical SMILES for (2S)-1-[benzyl-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol is O[C@H](COCc1ccccc1)CN(Cc1ccccc1)C[C@H]1CC(c2ccccc2F)=NO1.
What is the InChIKey of (2S)-1-[benzyl-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol?
The InChIKey is VKGQATDSZHLVSF-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H29FN2O3/c28-26-14-8-7-13-25(26)27-15-24(33-29-27)18-30(16-21-9-3-1-4-10-21)17-23(31)20-32-19-22-11-5-2-6-12-22/h1-14,23-24,31H,15-20H2/t23-,24+/m0/s1.
What are the key properties of (2S)-1-[benzyl-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol?
(2S)-1-[benzyl-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol has a molecular weight of 448.54 g/mol, XLogP of 4.40, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[benzyl-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 93177479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).