(3R,4R,5S)-5-ethoxy-1-[(1R)-1-phenylethyl]-4-(4-phenylmethoxyphenyl)piperidin-3-ol

C28H33NO3 — CID 11453244

IUPAC(3R,4R,5S)-5-ethoxy-1-[(1R)-1-phenylethyl]-4-(4-phenylmethoxyphenyl)piperidin-3-ol
SMILESCCO[C@@H]1CN([C@H](C)c2ccccc2)C[C@H](O)[C@H]1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C28H33NO3/c1-3-31-27-19-29(21(2)23-12-8-5-9-13-23)18-26(30)28(27)24-14-16-25(17-15-24)32-20-22-10-6-4-7-11-22/h4-17,21,26-28,30H,3,18-20H2,1-2H3/t21-,26+,27-,28-/m1/s1
InChIKeyTYQIFCDVBLSREV-VCVMUTABSA-N
MW431.58 g/mol
LogP5.19
Rot. Bonds8

About (3R,4R,5S)-5-ethoxy-1-[(1R)-1-phenylethyl]-4-(4-phenylmethoxyphenyl)piperidin-3-ol

(3R,4R,5S)-5-ethoxy-1-[(1R)-1-phenylethyl]-4-(4-phenylmethoxyphenyl)piperidin-3-ol (PubChem CID 11453244) has the molecular formula C28H33NO3 and a molecular weight of 431.58 g/mol. Its IUPAC name is (3R,4R,5S)-5-ethoxy-1-[(1R)-1-phenylethyl]-4-(4-phenylmethoxyphenyl)piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R,5S)-5-ethoxy-1-[(1R)-1-phenylethyl]-4-(4-phenylmethoxyphenyl)piperidin-3-ol
PubChem CID11453244
Molecular FormulaC28H33NO3
Molecular Weight431.58 g/mol
Exact Mass431.25
IUPAC Name(3R,4R,5S)-5-ethoxy-1-[(1R)-1-phenylethyl]-4-(4-phenylmethoxyphenyl)piperidin-3-ol
SMILESCCO[C@@H]1CN([C@H](C)c2ccccc2)C[C@H](O)[C@H]1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C28H33NO3/c1-3-31-27-19-29(21(2)23-12-8-5-9-13-23)18-26(30)28(27)24-14-16-25(17-15-24)32-20-22-10-6-4-7-11-22/h4-17,21,26-28,30H,3,18-20H2,1-2H3/t21-,26+,27-,28-/m1/s1
InChIKeyTYQIFCDVBLSREV-VCVMUTABSA-N
XLogP5.19
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 65245145
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ethene;1-ethoxy-4-phenylmethoxybenzene
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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-5-ethoxy-1-[(1R)-1-phenylethyl]-4-(4-phenylmethoxyphenyl)piperidin-3-ol?
The IUPAC name of (3R,4R,5S)-5-ethoxy-1-[(1R)-1-phenylethyl]-4-(4-phenylmethoxyphenyl)piperidin-3-ol (CID 11453244) is (3R,4R,5S)-5-ethoxy-1-[(1R)-1-phenylethyl]-4-(4-phenylmethoxyphenyl)piperidin-3-ol.
What is the SMILES notation for (3R,4R,5S)-5-ethoxy-1-[(1R)-1-phenylethyl]-4-(4-phenylmethoxyphenyl)piperidin-3-ol?
The canonical SMILES for (3R,4R,5S)-5-ethoxy-1-[(1R)-1-phenylethyl]-4-(4-phenylmethoxyphenyl)piperidin-3-ol is CCO[C@@H]1CN([C@H](C)c2ccccc2)C[C@H](O)[C@H]1c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (3R,4R,5S)-5-ethoxy-1-[(1R)-1-phenylethyl]-4-(4-phenylmethoxyphenyl)piperidin-3-ol?
The InChIKey is TYQIFCDVBLSREV-VCVMUTABSA-N. The full InChI is InChI=1S/C28H33NO3/c1-3-31-27-19-29(21(2)23-12-8-5-9-13-23)18-26(30)28(27)24-14-16-25(17-15-24)32-20-22-10-6-4-7-11-22/h4-17,21,26-28,30H,3,18-20H2,1-2H3/t21-,26+,27-,28-/m1/s1.
What are the key properties of (3R,4R,5S)-5-ethoxy-1-[(1R)-1-phenylethyl]-4-(4-phenylmethoxyphenyl)piperidin-3-ol?
(3R,4R,5S)-5-ethoxy-1-[(1R)-1-phenylethyl]-4-(4-phenylmethoxyphenyl)piperidin-3-ol has a molecular weight of 431.58 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-5-ethoxy-1-[(1R)-1-phenylethyl]-4-(4-phenylmethoxyphenyl)piperidin-3-ol is sourced from PubChem (CID 11453244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).