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

C11H15N3O5 — CID 141356544

IUPAC[[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]amino]carbamic acid
SMILESCC(C)(CCN1C(=O)C=CC1=O)C(=O)NNC(=O)O
InChIInChI=1S/C11H15N3O5/c1-11(2,9(17)12-13-10(18)19)5-6-14-7(15)3-4-8(14)16/h3-4,13H,5-6H2,1-2H3,(H,12,17)(H,18,19)
InChIKeyWNXNWKGPYOZGSO-UHFFFAOYSA-N
MW269.26 g/mol
LogP-0.37
Rot. Bonds4

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

[[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]amino]carbamic acid (PubChem CID 141356544) has the molecular formula C11H15N3O5 and a molecular weight of 269.26 g/mol. Its IUPAC name is [[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]amino]carbamic acid.

Molecular Properties

Compound Name[[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]amino]carbamic acid
PubChem CID141356544
Molecular FormulaC11H15N3O5
Molecular Weight269.26 g/mol
Exact Mass269.10
IUPAC Name[[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]amino]carbamic acid
SMILESCC(C)(CCN1C(=O)C=CC1=O)C(=O)NNC(=O)O
InChIInChI=1S/C11H15N3O5/c1-11(2,9(17)12-13-10(18)19)5-6-14-7(15)3-4-8(14)16/h3-4,13H,5-6H2,1-2H3,(H,12,17)(H,18,19)
InChIKeyWNXNWKGPYOZGSO-UHFFFAOYSA-N
XLogP-0.37
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
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)butanoylamino]carbamic acid
CID 68634628
Tert-butyl-[[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]amino]carbamic acid
CID 70980112
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
Hydrazinecarbonyl 4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoate
CID 153912052
4-(2,5-Dioxopyrrol-1-yl)-2,2-dimethylbutanehydrazide;methane
CID 159103514

Frequently Asked Questions

What is the IUPAC name of [[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]amino]carbamic acid?
The IUPAC name of [[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]amino]carbamic acid (CID 141356544) is [[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]amino]carbamic acid.
What is the SMILES notation for [[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]amino]carbamic acid?
The canonical SMILES for [[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]amino]carbamic acid is CC(C)(CCN1C(=O)C=CC1=O)C(=O)NNC(=O)O.
What is the InChIKey of [[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]amino]carbamic acid?
The InChIKey is WNXNWKGPYOZGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5/c1-11(2,9(17)12-13-10(18)19)5-6-14-7(15)3-4-8(14)16/h3-4,13H,5-6H2,1-2H3,(H,12,17)(H,18,19).
What are the key properties of [[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]amino]carbamic acid?
[[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]amino]carbamic acid has a molecular weight of 269.26 g/mol, XLogP of -0.37, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]amino]carbamic acid is sourced from PubChem (CID 141356544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).