[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

C25H25N3O6 — CID 55935212

IUPAC[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESNC(=O)C1CCN(C(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C25H25N3O6/c26-22(30)17-10-12-27(13-11-17)21(29)15-34-25(33)20(14-16-6-2-1-3-7-16)28-23(31)18-8-4-5-9-19(18)24(28)32/h1-9,17,20H,10-15H2,(H2,26,30)/t20-/m0/s1
InChIKeyDRQWGZYGUNUUQJ-FQEVSTJZSA-N
MW463.49 g/mol
LogP1.16
Rot. Bonds7

About [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (PubChem CID 55935212) has the molecular formula C25H25N3O6 and a molecular weight of 463.49 g/mol. Its IUPAC name is [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.

Molecular Properties

Compound Name[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
PubChem CID55935212
Molecular FormulaC25H25N3O6
Molecular Weight463.49 g/mol
Exact Mass463.17
IUPAC Name[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESNC(=O)C1CCN(C(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C25H25N3O6/c26-22(30)17-10-12-27(13-11-17)21(29)15-34-25(33)20(14-16-6-2-1-3-7-16)28-23(31)18-8-4-5-9-19(18)24(28)32/h1-9,17,20H,10-15H2,(H2,26,30)/t20-/m0/s1
InChIKeyDRQWGZYGUNUUQJ-FQEVSTJZSA-N
XLogP1.16
TPSA127.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The IUPAC name of [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (CID 55935212) is [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.
What is the SMILES notation for [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The canonical SMILES for [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is NC(=O)C1CCN(C(=O)COC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The InChIKey is DRQWGZYGUNUUQJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H25N3O6/c26-22(30)17-10-12-27(13-11-17)21(29)15-34-25(33)20(14-16-6-2-1-3-7-16)28-23(31)18-8-4-5-9-19(18)24(28)32/h1-9,17,20H,10-15H2,(H2,26,30)/t20-/m0/s1.
What are the key properties of [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate has a molecular weight of 463.49 g/mol, XLogP of 1.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is sourced from PubChem (CID 55935212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).