methyl 5-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]-5-oxopentanoate

C20H29NO4 — CID 23723249

IUPACmethyl 5-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)N1CCC(CO)(CCc2ccccc2)CC1
InChIInChI=1S/C20H29NO4/c1-25-19(24)9-5-8-18(23)21-14-12-20(16-22,13-15-21)11-10-17-6-3-2-4-7-17/h2-4,6-7,22H,5,8-16H2,1H3
InChIKeyHNRQAAIVYCPYJK-UHFFFAOYSA-N
MW347.46 g/mol
LogP2.56
Rot. Bonds8

About methyl 5-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]-5-oxopentanoate

methyl 5-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]-5-oxopentanoate (PubChem CID 23723249) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is methyl 5-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]-5-oxopentanoate
PubChem CID23723249
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Namemethyl 5-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)N1CCC(CO)(CCc2ccccc2)CC1
InChIInChI=1S/C20H29NO4/c1-25-19(24)9-5-8-18(23)21-14-12-20(16-22,13-15-21)11-10-17-6-3-2-4-7-17/h2-4,6-7,22H,5,8-16H2,1H3
InChIKeyHNRQAAIVYCPYJK-UHFFFAOYSA-N
XLogP2.56
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]-5-oxopentanoate?
The IUPAC name of methyl 5-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]-5-oxopentanoate (CID 23723249) is methyl 5-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]-5-oxopentanoate.
What is the SMILES notation for methyl 5-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]-5-oxopentanoate?
The canonical SMILES for methyl 5-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]-5-oxopentanoate is COC(=O)CCCC(=O)N1CCC(CO)(CCc2ccccc2)CC1.
What is the InChIKey of methyl 5-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]-5-oxopentanoate?
The InChIKey is HNRQAAIVYCPYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-25-19(24)9-5-8-18(23)21-14-12-20(16-22,13-15-21)11-10-17-6-3-2-4-7-17/h2-4,6-7,22H,5,8-16H2,1H3.
What are the key properties of methyl 5-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]-5-oxopentanoate?
methyl 5-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]-5-oxopentanoate has a molecular weight of 347.46 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(hydroxymethyl)-4-(2-phenylethyl)piperidin-1-yl]-5-oxopentanoate is sourced from PubChem (CID 23723249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).