[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate

C21H25N3O5 — CID 9064197

IUPAC[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
SMILESC[C@H](OC(=O)Cn1ccc(=O)[nH]c1=O)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H25N3O5/c1-15(29-19(26)14-24-12-9-18(25)22-21(24)28)20(27)23-10-7-17(8-11-23)13-16-5-3-2-4-6-16/h2-6,9,12,15,17H,7-8,10-11,13-14H2,1H3,(H,22,25,28)/t15-/m0/s1
InChIKeyVHQSAEQGXMPCPP-HNNXBMFYSA-N
MW399.45 g/mol
LogP0.95
Rot. Bonds6

About [(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate

[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate (PubChem CID 9064197) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is [(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
PubChem CID9064197
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
SMILESC[C@H](OC(=O)Cn1ccc(=O)[nH]c1=O)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H25N3O5/c1-15(29-19(26)14-24-12-9-18(25)22-21(24)28)20(27)23-10-7-17(8-11-23)13-16-5-3-2-4-6-16/h2-6,9,12,15,17H,7-8,10-11,13-14H2,1H3,(H,22,25,28)/t15-/m0/s1
InChIKeyVHQSAEQGXMPCPP-HNNXBMFYSA-N
XLogP0.95
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate with MolForge

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Related Compounds

[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 55417151
[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2,4-dimethoxyphenyl)acetate
CID 55425172
[(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8994150
2-amino-1-(4-benzylpiperidin-1-yl)-3-methylbutan-1-one;hydrochloride
CID 119262390
[(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386456
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
3-[1-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 40880204
[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 55423922
1-(4-benzylpiperidin-1-yl)-2-(3-methoxyphenoxy)propan-1-one
CID 43905657
[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
CID 55419059
[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(6-hydroxy-1-benzofuran-3-yl)acetate
CID 8741057

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate?
The IUPAC name of [(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate (CID 9064197) is [(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate.
What is the SMILES notation for [(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate?
The canonical SMILES for [(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate is C[C@H](OC(=O)Cn1ccc(=O)[nH]c1=O)C(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of [(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate?
The InChIKey is VHQSAEQGXMPCPP-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-15(29-19(26)14-24-12-9-18(25)22-21(24)28)20(27)23-10-7-17(8-11-23)13-16-5-3-2-4-6-16/h2-6,9,12,15,17H,7-8,10-11,13-14H2,1H3,(H,22,25,28)/t15-/m0/s1.
What are the key properties of [(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate?
[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate has a molecular weight of 399.45 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate is sourced from PubChem (CID 9064197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).