butyl 3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carboxylate

C16H16N2O5 — CID 70619212

IUPACbutyl 3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carboxylate
SMILESCCCCOC(=O)C1NC(=O)C1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H16N2O5/c1-2-3-8-23-16(22)11-12(13(19)17-11)18-14(20)9-6-4-5-7-10(9)15(18)21/h4-7,11-12H,2-3,8H2,1H3,(H,17,19)
InChIKeyJXSWQSUWIBVAPT-UHFFFAOYSA-N
MW316.31 g/mol
LogP0.49
Rot. Bonds5

About butyl 3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carboxylate

butyl 3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carboxylate (PubChem CID 70619212) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is butyl 3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Namebutyl 3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carboxylate
PubChem CID70619212
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Namebutyl 3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carboxylate
SMILESCCCCOC(=O)C1NC(=O)C1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H16N2O5/c1-2-3-8-23-16(22)11-12(13(19)17-11)18-14(20)9-6-4-5-7-10(9)15(18)21/h4-7,11-12H,2-3,8H2,1H3,(H,17,19)
InChIKeyJXSWQSUWIBVAPT-UHFFFAOYSA-N
XLogP0.49
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 ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R,3S)-2-(aminomethyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
CID 54142388
butyl 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexane-1-carboxylate
CID 146485021
butyl 1-(1,3-dioxoisoindol-2-yl)cyclopropane-1-carboxylate
CID 86677371
butyl (2R,3R)-3-azido-4-oxoazetidine-2-carboxylate
CID 86735451
dibutyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
CID 3106700
butyl 9H-fluoren-9-ylmethyl carbonate
CID 114289496
butyl 2-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)acetate
CID 104525118
butyl 2-(2,5-dioxo-4-phenylimidazolidin-1-yl)acetate
CID 84572142
dibutyl 2-fluoren-9-ylidenepropanedioate
CID 140879625
butyl 4-oxoazetidine-2-carboxylate
CID 70500424
2-(5-pentoxypentyl)isoindole-1,3-dione
CID 139959537
butyl 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]acetate
CID 5159635

Frequently Asked Questions

What is the IUPAC name of butyl 3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carboxylate?
The IUPAC name of butyl 3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carboxylate (CID 70619212) is butyl 3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for butyl 3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carboxylate?
The canonical SMILES for butyl 3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carboxylate is CCCCOC(=O)C1NC(=O)C1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of butyl 3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carboxylate?
The InChIKey is JXSWQSUWIBVAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-2-3-8-23-16(22)11-12(13(19)17-11)18-14(20)9-6-4-5-7-10(9)15(18)21/h4-7,11-12H,2-3,8H2,1H3,(H,17,19).
What are the key properties of butyl 3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carboxylate?
butyl 3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carboxylate has a molecular weight of 316.31 g/mol, XLogP of 0.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 70619212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).