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

C15H23N3O5 — CID 71004159

IUPACtert-butyl N-[[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNC(=O)C(C)(C)CCN1C(=O)C=CC1=O
InChIInChI=1S/C15H23N3O5/c1-14(2,3)23-13(22)17-16-12(21)15(4,5)8-9-18-10(19)6-7-11(18)20/h6-7H,8-9H2,1-5H3,(H,16,21)(H,17,22)
InChIKeyKKVIDFHPHBYQDP-UHFFFAOYSA-N
MW325.37 g/mol
LogP0.88
Rot. Bonds4

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

tert-butyl N-[[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]amino]carbamate (PubChem CID 71004159) has the molecular formula C15H23N3O5 and a molecular weight of 325.37 g/mol. Its IUPAC name is tert-butyl N-[[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]amino]carbamate
PubChem CID71004159
Molecular FormulaC15H23N3O5
Molecular Weight325.37 g/mol
Exact Mass325.16
IUPAC Nametert-butyl N-[[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNC(=O)C(C)(C)CCN1C(=O)C=CC1=O
InChIInChI=1S/C15H23N3O5/c1-14(2,3)23-13(22)17-16-12(21)15(4,5)8-9-18-10(19)6-7-11(18)20/h6-7H,8-9H2,1-5H3,(H,16,21)(H,17,22)
InChIKeyKKVIDFHPHBYQDP-UHFFFAOYSA-N
XLogP0.88
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 50.88
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-[[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]amino]carbamate?
The IUPAC name of tert-butyl N-[[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]amino]carbamate (CID 71004159) is tert-butyl N-[[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]amino]carbamate is CC(C)(C)OC(=O)NNC(=O)C(C)(C)CCN1C(=O)C=CC1=O.
What is the InChIKey of tert-butyl N-[[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]amino]carbamate?
The InChIKey is KKVIDFHPHBYQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O5/c1-14(2,3)23-13(22)17-16-12(21)15(4,5)8-9-18-10(19)6-7-11(18)20/h6-7H,8-9H2,1-5H3,(H,16,21)(H,17,22).
What are the key properties of tert-butyl N-[[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]amino]carbamate?
tert-butyl N-[[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]amino]carbamate has a molecular weight of 325.37 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(2,5-dioxopyrrol-1-yl)-2,2-dimethylbutanoyl]amino]carbamate is sourced from PubChem (CID 71004159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).