methyl 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentanoate

C29H32ClNO3 — CID 10814504

IUPACmethyl 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentanoate
SMILESCOC(=O)C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H32ClNO3/c1-34-27(32)29(24-9-4-2-5-10-24,25-11-6-3-7-12-25)17-8-20-31-21-18-28(33,19-22-31)23-13-15-26(30)16-14-23/h2-7,9-16,33H,8,17-22H2,1H3
InChIKeyMVHSSBPHEADWGK-UHFFFAOYSA-N
MW478.03 g/mol
LogP5.56
Rot. Bonds8

About methyl 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentanoate

methyl 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentanoate (PubChem CID 10814504) has the molecular formula C29H32ClNO3 and a molecular weight of 478.03 g/mol. Its IUPAC name is methyl 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentanoate.

Molecular Properties

Compound Namemethyl 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentanoate
PubChem CID10814504
Molecular FormulaC29H32ClNO3
Molecular Weight478.03 g/mol
Exact Mass477.21
IUPAC Namemethyl 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentanoate
SMILESCOC(=O)C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H32ClNO3/c1-34-27(32)29(24-9-4-2-5-10-24,25-11-6-3-7-12-25)17-8-20-31-21-18-28(33,19-22-31)23-13-15-26(30)16-14-23/h2-7,9-16,33H,8,17-22H2,1H3
InChIKeyMVHSSBPHEADWGK-UHFFFAOYSA-N
XLogP5.56
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.03
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentanoate?
The IUPAC name of methyl 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentanoate (CID 10814504) is methyl 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentanoate.
What is the SMILES notation for methyl 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentanoate?
The canonical SMILES for methyl 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentanoate is COC(=O)C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentanoate?
The InChIKey is MVHSSBPHEADWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClNO3/c1-34-27(32)29(24-9-4-2-5-10-24,25-11-6-3-7-12-25)17-8-20-31-21-18-28(33,19-22-31)23-13-15-26(30)16-14-23/h2-7,9-16,33H,8,17-22H2,1H3.
What are the key properties of methyl 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentanoate?
methyl 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentanoate has a molecular weight of 478.03 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentanoate is sourced from PubChem (CID 10814504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).