2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethyl formate

C16H16N2O5 — CID 163808810

IUPAC2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethyl formate
SMILESO=COCCc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C16H16N2O5/c19-9-23-7-6-10-2-1-3-11-12(10)8-18(16(11)22)13-4-5-14(20)17-15(13)21/h1-3,9,13H,4-8H2,(H,17,20,21)
InChIKeyPDGNFMFXDSLMDZ-UHFFFAOYSA-N
MW316.31 g/mol
LogP0.16
Rot. Bonds5

About 2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethyl formate

2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethyl formate (PubChem CID 163808810) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is 2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethyl formate.

Molecular Properties

Compound Name2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethyl formate
PubChem CID163808810
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Name2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethyl formate
SMILESO=COCCc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C16H16N2O5/c19-9-23-7-6-10-2-1-3-11-12(10)8-18(16(11)22)13-4-5-14(20)17-15(13)21/h1-3,9,13H,4-8H2,(H,17,20,21)
InChIKeyPDGNFMFXDSLMDZ-UHFFFAOYSA-N
XLogP0.16
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[7-[3-[2-[3-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 149278520
3-[7-(4-bromobutyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155292459
3-[7-[3-(2-methoxyethoxy)propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 147558760
3-[7-[3-[2-(2-hydroxyethoxy)ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155292389
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
3-[7-(5-iodopentyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 172548311
3-[7-[3-(6-aminohexoxy)propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156735812
3-[7-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 155292375
3-[7-[(2-methylpropan-2-yl)oxymethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166658367
4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanoic acid
CID 156735808
2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexoxy]ethoxy]ethyl carbamate
CID 174979530
3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]cyclobutane-1-carboxylic acid
CID 156735816

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethyl formate?
The IUPAC name of 2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethyl formate (CID 163808810) is 2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethyl formate.
What is the SMILES notation for 2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethyl formate?
The canonical SMILES for 2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethyl formate is O=COCCc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethyl formate?
The InChIKey is PDGNFMFXDSLMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5/c19-9-23-7-6-10-2-1-3-11-12(10)8-18(16(11)22)13-4-5-14(20)17-15(13)21/h1-3,9,13H,4-8H2,(H,17,20,21).
What are the key properties of 2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethyl formate?
2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethyl formate has a molecular weight of 316.31 g/mol, XLogP of 0.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethyl formate is sourced from PubChem (CID 163808810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).