tert-butyl-[[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]amino]carbamic acid

C15H23N3O5 — CID 70980112

IUPACtert-butyl-[[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]amino]carbamic acid
SMILESCC(C)(CCN1C(=O)C=CC1=O)C(=O)NN(C(=O)O)C(C)(C)C
InChIInChI=1S/C15H23N3O5/c1-14(2,3)18(13(22)23)16-12(21)15(4,5)8-9-17-10(19)6-7-11(17)20/h6-7H,8-9H2,1-5H3,(H,16,21)(H,22,23)
InChIKeyWAFOYVNLUBRVQF-UHFFFAOYSA-N
MW325.37 g/mol
LogP1.14
Rot. Bonds4

About tert-butyl-[[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]amino]carbamic acid

tert-butyl-[[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]amino]carbamic acid (PubChem CID 70980112) has the molecular formula C15H23N3O5 and a molecular weight of 325.37 g/mol. Its IUPAC name is tert-butyl-[[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]amino]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]amino]carbamic acid
PubChem CID70980112
Molecular FormulaC15H23N3O5
Molecular Weight325.37 g/mol
Exact Mass325.16
IUPAC Nametert-butyl-[[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]amino]carbamic acid
SMILESCC(C)(CCN1C(=O)C=CC1=O)C(=O)NN(C(=O)O)C(C)(C)C
InChIInChI=1S/C15H23N3O5/c1-14(2,3)18(13(22)23)16-12(21)15(4,5)8-9-17-10(19)6-7-11(17)20/h6-7H,8-9H2,1-5H3,(H,16,21)(H,22,23)
InChIKeyWAFOYVNLUBRVQF-UHFFFAOYSA-N
XLogP1.14
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-2,2-dimethylbutanehydrazide trifluoroacetate
CID 70980510
4-(2,5-Dioxopyrrol-1-yl)-2,2-dimethylbutanehydrazide
CID 70980511
tert-butyl 2-[4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-2,2-dimethylbutanoyl]hydrazinecarboxylate
CID 71004159
[[4-(2,5-Dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]amino]carbamic acid
CID 141356544
4-(2,5-Dioxopyrrol-1-yl)-2,2-dimethylbutanehydrazide;methane
CID 159103514
N'-tert-butyl-4-(2,5-dioxopyrrol-1-yl)butanehydrazide
CID 168747550

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]amino]carbamic acid?
The IUPAC name of tert-butyl-[[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]amino]carbamic acid (CID 70980112) is tert-butyl-[[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]amino]carbamic acid.
What is the SMILES notation for tert-butyl-[[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]amino]carbamic acid?
The canonical SMILES for tert-butyl-[[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]amino]carbamic acid is CC(C)(CCN1C(=O)C=CC1=O)C(=O)NN(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]amino]carbamic acid?
The InChIKey is WAFOYVNLUBRVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O5/c1-14(2,3)18(13(22)23)16-12(21)15(4,5)8-9-17-10(19)6-7-11(17)20/h6-7H,8-9H2,1-5H3,(H,16,21)(H,22,23).
What are the key properties of tert-butyl-[[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]amino]carbamic acid?
tert-butyl-[[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]amino]carbamic acid has a molecular weight of 325.37 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]amino]carbamic acid is sourced from PubChem (CID 70980112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).