ethyl N-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]carbamate

C13H13N3O5 — CID 594911

IUPACethyl N-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]carbamate
SMILESCCOC(=O)NNC(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H13N3O5/c1-2-21-13(20)15-14-10(17)7-16-11(18)8-5-3-4-6-9(8)12(16)19/h3-6H,2,7H2,1H3,(H,14,17)(H,15,20)
InChIKeyBBFRLHKWZCZTAV-UHFFFAOYSA-N
MW291.26 g/mol
LogP0.06
Rot. Bonds3

About ethyl N-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]carbamate

ethyl N-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]carbamate (PubChem CID 594911) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is ethyl N-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]carbamate.

Molecular Properties

Compound Nameethyl N-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]carbamate
PubChem CID594911
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Nameethyl N-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]carbamate
SMILESCCOC(=O)NNC(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H13N3O5/c1-2-21-13(20)15-14-10(17)7-16-11(18)8-5-3-4-6-9(8)12(16)19/h3-6H,2,7H2,1H3,(H,14,17)(H,15,20)
InChIKeyBBFRLHKWZCZTAV-UHFFFAOYSA-N
XLogP0.06
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]propanoate
CID 19166860
N'-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4-ethylbenzohydrazide
CID 8879643
diethyl 2-[2-(1,3-dioxoisoindol-2-yl)acetyl]propanedioate
CID 594859
ethyl 5-(1,3-dioxoisoindol-2-yl)-4-oxo(513C)pentanoate
CID 10924265
2-(1,3-dioxoisoindol-2-yl)-N-(3-ethoxypropyl)acetamide
CID 26776141
4-[[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]carbamoyl]benzoic acid
CID 21108836
2-(1,3-dioxoisoindol-2-yl)-N'-(4-ethoxyphenyl)sulfonylacetohydrazide
CID 9244319
2-(1,3-dioxoisoindol-2-yl)-N-octadecylacetamide
CID 177420701
N-(2,6-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 710877
2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N-ethylacetamide
CID 9017553
N-(2-acetamidoethyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 110756132
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate
CID 4804978

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]carbamate?
The IUPAC name of ethyl N-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]carbamate (CID 594911) is ethyl N-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]carbamate.
What is the SMILES notation for ethyl N-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]carbamate?
The canonical SMILES for ethyl N-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]carbamate is CCOC(=O)NNC(=O)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl N-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]carbamate?
The InChIKey is BBFRLHKWZCZTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-2-21-13(20)15-14-10(17)7-16-11(18)8-5-3-4-6-9(8)12(16)19/h3-6H,2,7H2,1H3,(H,14,17)(H,15,20).
What are the key properties of ethyl N-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]carbamate?
ethyl N-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]carbamate has a molecular weight of 291.26 g/mol, XLogP of 0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]carbamate is sourced from PubChem (CID 594911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).