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

C27H29ClN2O3 — CID 99728451

IUPAC(2R)-1-[benzyl-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
SMILESO[C@@H](COCc1ccccc1)CN(Cc1ccccc1)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1
InChIInChI=1S/C27H29ClN2O3/c28-24-13-11-23(12-14-24)27-15-26(33-29-27)18-30(16-21-7-3-1-4-8-21)17-25(31)20-32-19-22-9-5-2-6-10-22/h1-14,25-26,31H,15-20H2/t25-,26+/m1/s1
InChIKeyGPYJUVQIMRCONY-FTJBHMTQSA-N
MW464.99 g/mol
LogP4.91
Rot. Bonds11

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

(2R)-1-[benzyl-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol (PubChem CID 99728451) has the molecular formula C27H29ClN2O3 and a molecular weight of 464.99 g/mol. Its IUPAC name is (2R)-1-[benzyl-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[benzyl-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
PubChem CID99728451
Molecular FormulaC27H29ClN2O3
Molecular Weight464.99 g/mol
Exact Mass464.19
IUPAC Name(2R)-1-[benzyl-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
SMILESO[C@@H](COCc1ccccc1)CN(Cc1ccccc1)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1
InChIInChI=1S/C27H29ClN2O3/c28-24-13-11-23(12-14-24)27-15-26(33-29-27)18-30(16-21-7-3-1-4-8-21)17-25(31)20-32-19-22-9-5-2-6-10-22/h1-14,25-26,31H,15-20H2/t25-,26+/m1/s1
InChIKeyGPYJUVQIMRCONY-FTJBHMTQSA-N
XLogP4.91
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.99
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93177561
1-[benzyl-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 46014398
(2R)-1-[benzyl-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-methoxypropan-2-ol
CID 93177712
(2S)-1-[benzyl-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 98629340
(2R)-1-[benzyl-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 98629339
(2R)-1-[(3-chlorophenyl)methyl-[[(5S)-3-(3,4-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
CID 98434096
(2R)-1-[(3-chlorophenyl)methyl-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
CID 99728754
(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
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-[benzyl-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93177479
(2R)-1-[[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-chlorophenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 98629850
(2S)-1-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-[(3-chlorophenyl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 93177306

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[benzyl-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol?
The IUPAC name of (2R)-1-[benzyl-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol (CID 99728451) is (2R)-1-[benzyl-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol.
What is the SMILES notation for (2R)-1-[benzyl-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol?
The canonical SMILES for (2R)-1-[benzyl-[[(5S)-3-(4-chlorophenyl)-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(c2ccc(Cl)cc2)=NO1.
What is the InChIKey of (2R)-1-[benzyl-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol?
The InChIKey is GPYJUVQIMRCONY-FTJBHMTQSA-N. The full InChI is InChI=1S/C27H29ClN2O3/c28-24-13-11-23(12-14-24)27-15-26(33-29-27)18-30(16-21-7-3-1-4-8-21)17-25(31)20-32-19-22-9-5-2-6-10-22/h1-14,25-26,31H,15-20H2/t25-,26+/m1/s1.
What are the key properties of (2R)-1-[benzyl-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol?
(2R)-1-[benzyl-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol has a molecular weight of 464.99 g/mol, XLogP of 4.91, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[benzyl-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 99728451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).