tert-butyl N-[[1-(2,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate

C17H23N3O4 — CID 45154684

IUPACtert-butyl N-[[1-(2,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate
SMILESCc1ccc(C)c(N2C(=O)CC(NNC(=O)OC(C)(C)C)C2=O)c1
InChIInChI=1S/C17H23N3O4/c1-10-6-7-11(2)13(8-10)20-14(21)9-12(15(20)22)18-19-16(23)24-17(3,4)5/h6-8,12,18H,9H2,1-5H3,(H,19,23)
InChIKeyTUGBEMZOBQTDFL-UHFFFAOYSA-N
MW333.39 g/mol
LogP1.96
Rot. Bonds3

About tert-butyl N-[[1-(2,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate

tert-butyl N-[[1-(2,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate (PubChem CID 45154684) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is tert-butyl N-[[1-(2,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(2,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate
PubChem CID45154684
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Nametert-butyl N-[[1-(2,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate
SMILESCc1ccc(C)c(N2C(=O)CC(NNC(=O)OC(C)(C)C)C2=O)c1
InChIInChI=1S/C17H23N3O4/c1-10-6-7-11(2)13(8-10)20-14(21)9-12(15(20)22)18-19-16(23)24-17(3,4)5/h6-8,12,18H,9H2,1-5H3,(H,19,23)
InChIKeyTUGBEMZOBQTDFL-UHFFFAOYSA-N
XLogP1.96
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.96
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(2,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate?
The IUPAC name of tert-butyl N-[[1-(2,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate (CID 45154684) is tert-butyl N-[[1-(2,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(2,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[1-(2,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate is Cc1ccc(C)c(N2C(=O)CC(NNC(=O)OC(C)(C)C)C2=O)c1.
What is the InChIKey of tert-butyl N-[[1-(2,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate?
The InChIKey is TUGBEMZOBQTDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-10-6-7-11(2)13(8-10)20-14(21)9-12(15(20)22)18-19-16(23)24-17(3,4)5/h6-8,12,18H,9H2,1-5H3,(H,19,23).
What are the key properties of tert-butyl N-[[1-(2,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate?
tert-butyl N-[[1-(2,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate has a molecular weight of 333.39 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(2,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate is sourced from PubChem (CID 45154684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).