ethyl 1-[2-(1,3-dioxoisoindol-2-yl)benzoyl]piperidine-3-carboxylate

C23H22N2O5 — CID 168518356

IUPACethyl 1-[2-(1,3-dioxoisoindol-2-yl)benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccccc2N2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C23H22N2O5/c1-2-30-23(29)15-8-7-13-24(14-15)20(26)18-11-5-6-12-19(18)25-21(27)16-9-3-4-10-17(16)22(25)28/h3-6,9-12,15H,2,7-8,13-14H2,1H3
InChIKeyXDGBOVRADLXDAU-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.90
Rot. Bonds4

About ethyl 1-[2-(1,3-dioxoisoindol-2-yl)benzoyl]piperidine-3-carboxylate

ethyl 1-[2-(1,3-dioxoisoindol-2-yl)benzoyl]piperidine-3-carboxylate (PubChem CID 168518356) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is ethyl 1-[2-(1,3-dioxoisoindol-2-yl)benzoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(1,3-dioxoisoindol-2-yl)benzoyl]piperidine-3-carboxylate
PubChem CID168518356
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Nameethyl 1-[2-(1,3-dioxoisoindol-2-yl)benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccccc2N2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C23H22N2O5/c1-2-30-23(29)15-8-7-13-24(14-15)20(26)18-11-5-6-12-19(18)25-21(27)16-9-3-4-10-17(16)22(25)28/h3-6,9-12,15H,2,7-8,13-14H2,1H3
InChIKeyXDGBOVRADLXDAU-UHFFFAOYSA-N
XLogP2.90
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R)-1-(2-phenylbenzoyl)piperidine-3-carboxylate
CID 39950024
ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate
CID 81345354
ethyl (3S)-1-(2-iodobenzoyl)piperidine-3-carboxylate
CID 1345981
ethyl (3R)-1-(2-methylsulfanylbenzoyl)piperidine-3-carboxylate
CID 81338642
ethyl 1-[2-(methylamino)benzoyl]piperidine-3-carboxylate
CID 61377643
ethyl (3R)-1-(3-chloro-2-methylbenzoyl)piperidine-3-carboxylate
CID 107098532
ethyl (3R)-1-(2,3-dimethylbenzoyl)piperidine-3-carboxylate
CID 81338799
ethyl 1-[2-(2-amino-2-oxoethyl)sulfanylbenzoyl]piperidine-3-carboxylate
CID 55526839
ethyl 1-(2-oxo-1H-quinoline-4-carbonyl)piperidine-3-carboxylate
CID 42910473
ethyl (3S)-1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylate
CID 81338377
ethyl 1-[2-[4-(pyrazol-1-ylmethyl)phenyl]benzoyl]piperidine-3-carboxylate
CID 42942112
ethyl 1-[2-(methanesulfonamido)benzoyl]piperidine-3-carboxylate
CID 51163973

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(1,3-dioxoisoindol-2-yl)benzoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(1,3-dioxoisoindol-2-yl)benzoyl]piperidine-3-carboxylate (CID 168518356) is ethyl 1-[2-(1,3-dioxoisoindol-2-yl)benzoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(1,3-dioxoisoindol-2-yl)benzoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(1,3-dioxoisoindol-2-yl)benzoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2ccccc2N2C(=O)c3ccccc3C2=O)C1.
What is the InChIKey of ethyl 1-[2-(1,3-dioxoisoindol-2-yl)benzoyl]piperidine-3-carboxylate?
The InChIKey is XDGBOVRADLXDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-2-30-23(29)15-8-7-13-24(14-15)20(26)18-11-5-6-12-19(18)25-21(27)16-9-3-4-10-17(16)22(25)28/h3-6,9-12,15H,2,7-8,13-14H2,1H3.
What are the key properties of ethyl 1-[2-(1,3-dioxoisoindol-2-yl)benzoyl]piperidine-3-carboxylate?
ethyl 1-[2-(1,3-dioxoisoindol-2-yl)benzoyl]piperidine-3-carboxylate has a molecular weight of 406.44 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(1,3-dioxoisoindol-2-yl)benzoyl]piperidine-3-carboxylate is sourced from PubChem (CID 168518356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).