(2S,3S,5R)-5-methyl-2-(4-phenylmethoxyphenyl)-3-propan-2-ylmorpholin-2-ol

C21H27NO3 — CID 102404563

IUPAC(2S,3S,5R)-5-methyl-2-(4-phenylmethoxyphenyl)-3-propan-2-ylmorpholin-2-ol
SMILESCC(C)[C@@H]1N[C@H](C)CO[C@@]1(O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H27NO3/c1-15(2)20-21(23,25-13-16(3)22-20)18-9-11-19(12-10-18)24-14-17-7-5-4-6-8-17/h4-12,15-16,20,22-23H,13-14H2,1-3H3/t16-,20+,21+/m1/s1
InChIKeyHBHDRXBLGKVJNJ-CZAAIQMYSA-N
MW341.45 g/mol
LogP3.44
Rot. Bonds5

About (2S,3S,5R)-5-methyl-2-(4-phenylmethoxyphenyl)-3-propan-2-ylmorpholin-2-ol

(2S,3S,5R)-5-methyl-2-(4-phenylmethoxyphenyl)-3-propan-2-ylmorpholin-2-ol (PubChem CID 102404563) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is (2S,3S,5R)-5-methyl-2-(4-phenylmethoxyphenyl)-3-propan-2-ylmorpholin-2-ol.

Molecular Properties

Compound Name(2S,3S,5R)-5-methyl-2-(4-phenylmethoxyphenyl)-3-propan-2-ylmorpholin-2-ol
PubChem CID102404563
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name(2S,3S,5R)-5-methyl-2-(4-phenylmethoxyphenyl)-3-propan-2-ylmorpholin-2-ol
SMILESCC(C)[C@@H]1N[C@H](C)CO[C@@]1(O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H27NO3/c1-15(2)20-21(23,25-13-16(3)22-20)18-9-11-19(12-10-18)24-14-17-7-5-4-6-8-17/h4-12,15-16,20,22-23H,13-14H2,1-3H3/t16-,20+,21+/m1/s1
InChIKeyHBHDRXBLGKVJNJ-CZAAIQMYSA-N
XLogP3.44
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-5-methyl-2-(4-phenylmethoxyphenyl)-3-propan-2-ylmorpholin-2-ol?
The IUPAC name of (2S,3S,5R)-5-methyl-2-(4-phenylmethoxyphenyl)-3-propan-2-ylmorpholin-2-ol (CID 102404563) is (2S,3S,5R)-5-methyl-2-(4-phenylmethoxyphenyl)-3-propan-2-ylmorpholin-2-ol.
What is the SMILES notation for (2S,3S,5R)-5-methyl-2-(4-phenylmethoxyphenyl)-3-propan-2-ylmorpholin-2-ol?
The canonical SMILES for (2S,3S,5R)-5-methyl-2-(4-phenylmethoxyphenyl)-3-propan-2-ylmorpholin-2-ol is CC(C)[C@@H]1N[C@H](C)CO[C@@]1(O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (2S,3S,5R)-5-methyl-2-(4-phenylmethoxyphenyl)-3-propan-2-ylmorpholin-2-ol?
The InChIKey is HBHDRXBLGKVJNJ-CZAAIQMYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-15(2)20-21(23,25-13-16(3)22-20)18-9-11-19(12-10-18)24-14-17-7-5-4-6-8-17/h4-12,15-16,20,22-23H,13-14H2,1-3H3/t16-,20+,21+/m1/s1.
What are the key properties of (2S,3S,5R)-5-methyl-2-(4-phenylmethoxyphenyl)-3-propan-2-ylmorpholin-2-ol?
(2S,3S,5R)-5-methyl-2-(4-phenylmethoxyphenyl)-3-propan-2-ylmorpholin-2-ol has a molecular weight of 341.45 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-5-methyl-2-(4-phenylmethoxyphenyl)-3-propan-2-ylmorpholin-2-ol is sourced from PubChem (CID 102404563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).