ethyl 4-[[2-(5-chloro-1,3-dioxoisoindol-2-yl)acetyl]amino]piperidine-1-carboxylate

C18H20ClN3O5 — CID 113201492

IUPACethyl 4-[[2-(5-chloro-1,3-dioxoisoindol-2-yl)acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CN2C(=O)c3ccc(Cl)cc3C2=O)CC1
InChIInChI=1S/C18H20ClN3O5/c1-2-27-18(26)21-7-5-12(6-8-21)20-15(23)10-22-16(24)13-4-3-11(19)9-14(13)17(22)25/h3-4,9,12H,2,5-8,10H2,1H3,(H,20,23)
InChIKeyLJIPYORFPONUJY-UHFFFAOYSA-N
MW393.83 g/mol
LogP1.67
Rot. Bonds4

About ethyl 4-[[2-(5-chloro-1,3-dioxoisoindol-2-yl)acetyl]amino]piperidine-1-carboxylate

ethyl 4-[[2-(5-chloro-1,3-dioxoisoindol-2-yl)acetyl]amino]piperidine-1-carboxylate (PubChem CID 113201492) has the molecular formula C18H20ClN3O5 and a molecular weight of 393.83 g/mol. Its IUPAC name is ethyl 4-[[2-(5-chloro-1,3-dioxoisoindol-2-yl)acetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(5-chloro-1,3-dioxoisoindol-2-yl)acetyl]amino]piperidine-1-carboxylate
PubChem CID113201492
Molecular FormulaC18H20ClN3O5
Molecular Weight393.83 g/mol
Exact Mass393.11
IUPAC Nameethyl 4-[[2-(5-chloro-1,3-dioxoisoindol-2-yl)acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CN2C(=O)c3ccc(Cl)cc3C2=O)CC1
InChIInChI=1S/C18H20ClN3O5/c1-2-27-18(26)21-7-5-12(6-8-21)20-15(23)10-22-16(24)13-4-3-11(19)9-14(13)17(22)25/h3-4,9,12H,2,5-8,10H2,1H3,(H,20,23)
InChIKeyLJIPYORFPONUJY-UHFFFAOYSA-N
XLogP1.67
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(5-chloro-1,3-dioxoisoindol-2-yl)-N-cyclohexylacetamide
CID 113201443
ethyl 4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]piperidine-1-carboxylate
CID 46532388
ethyl 4-(4-chloroanilino)piperidine-1-carboxylate
CID 2846949
ethyl 4-[[2-(4-chlorophenyl)sulfanylacetyl]amino]piperidine-1-carboxylate
CID 26776895
ethyl 4-[[3-(3-chloro-4-fluoroanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate
CID 108950255
ethyl 4-[[2-(4-chloro-2-methylanilino)-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 108524123
2-(1,3-dioxoisoindol-2-yl)-N-[1-(2-methoxyacetyl)piperidin-4-yl]acetamide
CID 108551996
ethyl 4-[[2-(4-chlorophenyl)sulfonylacetyl]amino]piperidine-1-carboxylate
CID 51193856
butyl 4-[(2,5-dichlorobenzoyl)amino]piperidine-1-carboxylate
CID 108561579
ethyl 4-[(3-chlorophenyl)carbamoylamino]piperidine-1-carboxylate
CID 17423931
ethyl 4-[[2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]acetyl]amino]piperidine-1-carboxylate
CID 8616599
2-(1,3-dioxoisoindol-2-yl)-N-[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]acetamide
CID 108551994

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(5-chloro-1,3-dioxoisoindol-2-yl)acetyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-(5-chloro-1,3-dioxoisoindol-2-yl)acetyl]amino]piperidine-1-carboxylate (CID 113201492) is ethyl 4-[[2-(5-chloro-1,3-dioxoisoindol-2-yl)acetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(5-chloro-1,3-dioxoisoindol-2-yl)acetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-(5-chloro-1,3-dioxoisoindol-2-yl)acetyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)CN2C(=O)c3ccc(Cl)cc3C2=O)CC1.
What is the InChIKey of ethyl 4-[[2-(5-chloro-1,3-dioxoisoindol-2-yl)acetyl]amino]piperidine-1-carboxylate?
The InChIKey is LJIPYORFPONUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O5/c1-2-27-18(26)21-7-5-12(6-8-21)20-15(23)10-22-16(24)13-4-3-11(19)9-14(13)17(22)25/h3-4,9,12H,2,5-8,10H2,1H3,(H,20,23).
What are the key properties of ethyl 4-[[2-(5-chloro-1,3-dioxoisoindol-2-yl)acetyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-(5-chloro-1,3-dioxoisoindol-2-yl)acetyl]amino]piperidine-1-carboxylate has a molecular weight of 393.83 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(5-chloro-1,3-dioxoisoindol-2-yl)acetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 113201492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).