ethyl 1-[2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]piperidine-4-carboxylate

C20H20Cl2N2O7 — CID 35776823

IUPACethyl 1-[2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COC(=O)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)CC1
InChIInChI=1S/C20H20Cl2N2O7/c1-2-30-20(29)11-3-5-23(6-4-11)16(25)10-31-17(26)9-24-18(27)12-7-14(21)15(22)8-13(12)19(24)28/h7-8,11H,2-6,9-10H2,1H3
InChIKeySSJJLTDMWSZKKO-UHFFFAOYSA-N
MW471.29 g/mol
LogP1.93
Rot. Bonds6

About ethyl 1-[2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]piperidine-4-carboxylate

ethyl 1-[2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]piperidine-4-carboxylate (PubChem CID 35776823) has the molecular formula C20H20Cl2N2O7 and a molecular weight of 471.29 g/mol. Its IUPAC name is ethyl 1-[2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]piperidine-4-carboxylate
PubChem CID35776823
Molecular FormulaC20H20Cl2N2O7
Molecular Weight471.29 g/mol
Exact Mass470.06
IUPAC Nameethyl 1-[2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COC(=O)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)CC1
InChIInChI=1S/C20H20Cl2N2O7/c1-2-30-20(29)11-3-5-23(6-4-11)16(25)10-31-17(26)9-24-18(27)12-7-14(21)15(22)8-13(12)19(24)28/h7-8,11H,2-6,9-10H2,1H3
InChIKeySSJJLTDMWSZKKO-UHFFFAOYSA-N
XLogP1.93
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.29
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[2-(5-chloro-2-hydroxybenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 8604247
ethyl 1-[2-[2-(9-oxoacridin-10-yl)acetyl]oxyacetyl]piperidine-4-carboxylate
CID 16587229
ethyl 1-[2-[(2S)-2-[(3,4-dichlorophenyl)sulfonylamino]propanoyl]oxyacetyl]piperidine-4-carboxylate
CID 16565684
ethyl 1-[2-[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]oxyacetyl]piperidine-4-carboxylate
CID 4147904
[2-(cyclooctylamino)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
CID 35776839
ethyl 1-[2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxyacetyl]piperidine-4-carboxylate
CID 55319408
[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetate
CID 55468371
ethyl 1-(2-amino-3-chlorobenzoyl)piperidine-4-carboxylate
CID 115540184
ethyl 1-(2-chloro-5-hydroxybenzoyl)piperidine-4-carboxylate
CID 106501349
ethyl 1-[2-(2,5-dimethylbenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 23990490
ethyl 1-[2-(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 23882256
ethyl 1-[2-(3,4,6-trichloro-1-benzothiophene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate
CID 23989685

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]piperidine-4-carboxylate (CID 35776823) is ethyl 1-[2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)COC(=O)CN2C(=O)c3cc(Cl)c(Cl)cc3C2=O)CC1.
What is the InChIKey of ethyl 1-[2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]piperidine-4-carboxylate?
The InChIKey is SSJJLTDMWSZKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O7/c1-2-30-20(29)11-3-5-23(6-4-11)16(25)10-31-17(26)9-24-18(27)12-7-14(21)15(22)8-13(12)19(24)28/h7-8,11H,2-6,9-10H2,1H3.
What are the key properties of ethyl 1-[2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]piperidine-4-carboxylate?
ethyl 1-[2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]piperidine-4-carboxylate has a molecular weight of 471.29 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 35776823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).