[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate

C25H27NO5 — CID 8741057

IUPAC[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
SMILESC[C@H](OC(=O)Cc1coc2cc(O)ccc12)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H27NO5/c1-17(31-24(28)14-20-16-30-23-15-21(27)7-8-22(20)23)25(29)26-11-9-19(10-12-26)13-18-5-3-2-4-6-18/h2-8,15-17,19,27H,9-14H2,1H3/t17-/m0/s1
InChIKeyQNUBHOXXDPJQLZ-KRWDZBQOSA-N
MW421.49 g/mol
LogP4.09
Rot. Bonds6

About [(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate

[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate (PubChem CID 8741057) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is [(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
PubChem CID8741057
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
SMILESC[C@H](OC(=O)Cc1coc2cc(O)ccc12)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C25H27NO5/c1-17(31-24(28)14-20-16-30-23-15-21(27)7-8-22(20)23)25(29)26-11-9-19(10-12-26)13-18-5-3-2-4-6-18/h2-8,15-17,19,27H,9-14H2,1H3/t17-/m0/s1
InChIKeyQNUBHOXXDPJQLZ-KRWDZBQOSA-N
XLogP4.09
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate with MolForge

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Related Compounds

[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 7415393
[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2,4-dimethoxyphenyl)acetate
CID 55425172
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8741065
[1-(azepan-1-yl)-1-oxopropan-2-yl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 55420569
[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8741072
[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 2-phenylacetate
CID 55526251
1-(4-benzylpiperidin-1-yl)-2-(5-ethyl-1-benzofuran-3-yl)ethanone
CID 18860504
N-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]acetamide
CID 78780530
[(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3-methyl-1,2-oxazole-5-carboxylate
CID 9383702
1-(4-benzylpiperidin-1-yl)-2-(5-chloro-1-benzofuran-3-yl)ethanone
CID 18860355
2-amino-1-(4-benzylpiperidin-1-yl)-3-methylbutan-1-one;hydrochloride
CID 119262390
[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 9064197

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?
The IUPAC name of [(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate (CID 8741057) is [(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate.
What is the SMILES notation for [(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?
The canonical SMILES for [(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate is C[C@H](OC(=O)Cc1coc2cc(O)ccc12)C(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of [(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?
The InChIKey is QNUBHOXXDPJQLZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H27NO5/c1-17(31-24(28)14-20-16-30-23-15-21(27)7-8-22(20)23)25(29)26-11-9-19(10-12-26)13-18-5-3-2-4-6-18/h2-8,15-17,19,27H,9-14H2,1H3/t17-/m0/s1.
What are the key properties of [(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate?
[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate has a molecular weight of 421.49 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 8741057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).