(2S,4S)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-1-[(1R)-1-phenylethyl]piperidin-4-ol

C29H35NO3 — CID 102305105

IUPAC(2S,4S)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-1-[(1R)-1-phenylethyl]piperidin-4-ol
SMILESC[C@H](c1ccccc1)N1CC[C@H](O)C[C@H]1[C@H](COCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C29H35NO3/c1-23(26-15-9-4-10-16-26)30-18-17-27(31)19-28(30)29(33-21-25-13-7-3-8-14-25)22-32-20-24-11-5-2-6-12-24/h2-16,23,27-29,31H,17-22H2,1H3/t23-,27+,28+,29+/m1/s1
InChIKeyZQQRPJYUVQFFMM-KERJZVRCSA-N
MW445.60 g/mol
LogP5.38
Rot. Bonds10

About (2S,4S)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-1-[(1R)-1-phenylethyl]piperidin-4-ol

(2S,4S)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-1-[(1R)-1-phenylethyl]piperidin-4-ol (PubChem CID 102305105) has the molecular formula C29H35NO3 and a molecular weight of 445.60 g/mol. Its IUPAC name is (2S,4S)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-1-[(1R)-1-phenylethyl]piperidin-4-ol.

Molecular Properties

Compound Name(2S,4S)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-1-[(1R)-1-phenylethyl]piperidin-4-ol
PubChem CID102305105
Molecular FormulaC29H35NO3
Molecular Weight445.60 g/mol
Exact Mass445.26
IUPAC Name(2S,4S)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-1-[(1R)-1-phenylethyl]piperidin-4-ol
SMILESC[C@H](c1ccccc1)N1CC[C@H](O)C[C@H]1[C@H](COCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C29H35NO3/c1-23(26-15-9-4-10-16-26)30-18-17-27(31)19-28(30)29(33-21-25-13-7-3-8-14-25)22-32-20-24-11-5-2-6-12-24/h2-16,23,27-29,31H,17-22H2,1H3/t23-,27+,28+,29+/m1/s1
InChIKeyZQQRPJYUVQFFMM-KERJZVRCSA-N
XLogP5.38
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.60
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-1-[(1R)-1-phenylethyl]piperidin-4-ol?
The IUPAC name of (2S,4S)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-1-[(1R)-1-phenylethyl]piperidin-4-ol (CID 102305105) is (2S,4S)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-1-[(1R)-1-phenylethyl]piperidin-4-ol.
What is the SMILES notation for (2S,4S)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-1-[(1R)-1-phenylethyl]piperidin-4-ol?
The canonical SMILES for (2S,4S)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-1-[(1R)-1-phenylethyl]piperidin-4-ol is C[C@H](c1ccccc1)N1CC[C@H](O)C[C@H]1[C@H](COCc1ccccc1)OCc1ccccc1.
What is the InChIKey of (2S,4S)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-1-[(1R)-1-phenylethyl]piperidin-4-ol?
The InChIKey is ZQQRPJYUVQFFMM-KERJZVRCSA-N. The full InChI is InChI=1S/C29H35NO3/c1-23(26-15-9-4-10-16-26)30-18-17-27(31)19-28(30)29(33-21-25-13-7-3-8-14-25)22-32-20-24-11-5-2-6-12-24/h2-16,23,27-29,31H,17-22H2,1H3/t23-,27+,28+,29+/m1/s1.
What are the key properties of (2S,4S)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-1-[(1R)-1-phenylethyl]piperidin-4-ol?
(2S,4S)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-1-[(1R)-1-phenylethyl]piperidin-4-ol has a molecular weight of 445.60 g/mol, XLogP of 5.38, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-1-[(1R)-1-phenylethyl]piperidin-4-ol is sourced from PubChem (CID 102305105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).