methyl 2-[4-[[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl]-2-oxopiperazin-1-yl]acetate

C21H29N3O5 — CID 56711235

IUPACmethyl 2-[4-[[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl]-2-oxopiperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(CC2(O)CCCN(CCc3ccccc3)C2=O)CC1=O
InChIInChI=1S/C21H29N3O5/c1-29-19(26)15-24-13-12-22(14-18(24)25)16-21(28)9-5-10-23(20(21)27)11-8-17-6-3-2-4-7-17/h2-4,6-7,28H,5,8-16H2,1H3
InChIKeyJSHOGRJYELXXSD-UHFFFAOYSA-N
MW403.48 g/mol
LogP-0.10
Rot. Bonds7

About methyl 2-[4-[[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl]-2-oxopiperazin-1-yl]acetate

methyl 2-[4-[[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl]-2-oxopiperazin-1-yl]acetate (PubChem CID 56711235) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is methyl 2-[4-[[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl]-2-oxopiperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl]-2-oxopiperazin-1-yl]acetate
PubChem CID56711235
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Namemethyl 2-[4-[[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl]-2-oxopiperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(CC2(O)CCCN(CCc3ccccc3)C2=O)CC1=O
InChIInChI=1S/C21H29N3O5/c1-29-19(26)15-24-13-12-22(14-18(24)25)16-21(28)9-5-10-23(20(21)27)11-8-17-6-3-2-4-7-17/h2-4,6-7,28H,5,8-16H2,1H3
InChIKeyJSHOGRJYELXXSD-UHFFFAOYSA-N
XLogP-0.10
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl]-2-oxopiperazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl]-2-oxopiperazin-1-yl]acetate (CID 56711235) is methyl 2-[4-[[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl]-2-oxopiperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl]-2-oxopiperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl]-2-oxopiperazin-1-yl]acetate is COC(=O)CN1CCN(CC2(O)CCCN(CCc3ccccc3)C2=O)CC1=O.
What is the InChIKey of methyl 2-[4-[[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl]-2-oxopiperazin-1-yl]acetate?
The InChIKey is JSHOGRJYELXXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-29-19(26)15-24-13-12-22(14-18(24)25)16-21(28)9-5-10-23(20(21)27)11-8-17-6-3-2-4-7-17/h2-4,6-7,28H,5,8-16H2,1H3.
What are the key properties of methyl 2-[4-[[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl]-2-oxopiperazin-1-yl]acetate?
methyl 2-[4-[[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl]-2-oxopiperazin-1-yl]acetate has a molecular weight of 403.48 g/mol, XLogP of -0.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl]-2-oxopiperazin-1-yl]acetate is sourced from PubChem (CID 56711235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).