1-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]azetidine-3-carbaldehyde

C16H15N3O5 — CID 168874674

IUPAC1-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]azetidine-3-carbaldehyde
SMILESO=CC1CN(c2cccc3c2oc(=O)n3C2CCC(=O)NC2=O)C1
InChIInChI=1S/C16H15N3O5/c20-8-9-6-18(7-9)10-2-1-3-11-14(10)24-16(23)19(11)12-4-5-13(21)17-15(12)22/h1-3,8-9,12H,4-7H2,(H,17,21,22)
InChIKeyUHJDJEXPQFSJLP-UHFFFAOYSA-N
MW329.31 g/mol
LogP0.21
Rot. Bonds3

About 1-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]azetidine-3-carbaldehyde

1-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]azetidine-3-carbaldehyde (PubChem CID 168874674) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is 1-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]azetidine-3-carbaldehyde.

Molecular Properties

Compound Name1-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]azetidine-3-carbaldehyde
PubChem CID168874674
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Name1-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]azetidine-3-carbaldehyde
SMILESO=CC1CN(c2cccc3c2oc(=O)n3C2CCC(=O)NC2=O)C1
InChIInChI=1S/C16H15N3O5/c20-8-9-6-18(7-9)10-2-1-3-11-14(10)24-16(23)19(11)12-4-5-13(21)17-15(12)22/h1-3,8-9,12H,4-7H2,(H,17,21,22)
InChIKeyUHJDJEXPQFSJLP-UHFFFAOYSA-N
XLogP0.21
TPSA101.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]azetidine-3-carbaldehyde with MolForge

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Related Compounds

tert-butyl 4-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]piperazine-1-carboxylate
CID 170978800
3-(7-hydroxy-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione
CID 155177543
3-(7-bromo-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione
CID 138695883
1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]azetidine-3-carbaldehyde
CID 166537251
3-[7-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
CID 171781790
3-(6-ethyl-7-fluoro-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione
CID 176558678
3-[7-[[4-(2-methylpropanoyl)piperazin-1-yl]methyl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
CID 176736401
2-methylbutane;3-(2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione
CID 167594496
3-(6-amino-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione
CID 170777922
1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidine-4-carbaldehyde
CID 165136850
tert-butyl N-[3-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]propoxy]propyl]carbamate
CID 138694928
3-(6-methylsulfanyl-2-oxo-1,3-benzoxazol-3-yl)piperidine-2,6-dione
CID 155484473

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]azetidine-3-carbaldehyde?
The IUPAC name of 1-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]azetidine-3-carbaldehyde (CID 168874674) is 1-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]azetidine-3-carbaldehyde.
What is the SMILES notation for 1-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]azetidine-3-carbaldehyde?
The canonical SMILES for 1-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]azetidine-3-carbaldehyde is O=CC1CN(c2cccc3c2oc(=O)n3C2CCC(=O)NC2=O)C1.
What is the InChIKey of 1-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]azetidine-3-carbaldehyde?
The InChIKey is UHJDJEXPQFSJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5/c20-8-9-6-18(7-9)10-2-1-3-11-14(10)24-16(23)19(11)12-4-5-13(21)17-15(12)22/h1-3,8-9,12H,4-7H2,(H,17,21,22).
What are the key properties of 1-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]azetidine-3-carbaldehyde?
1-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]azetidine-3-carbaldehyde has a molecular weight of 329.31 g/mol, XLogP of 0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]azetidine-3-carbaldehyde is sourced from PubChem (CID 168874674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).