tert-butyl 2-[carbamoyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetate

C13H19N3O5 — CID 134451541

IUPACtert-butyl 2-[carbamoyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(CCN1C(=O)C=CC1=O)C(N)=O
InChIInChI=1S/C13H19N3O5/c1-13(2,3)21-11(19)8-15(12(14)20)6-7-16-9(17)4-5-10(16)18/h4-5H,6-8H2,1-3H3,(H2,14,20)
InChIKeyCOZKIDXKAIXIKR-UHFFFAOYSA-N
MW297.31 g/mol
LogP-0.37
Rot. Bonds5

About tert-butyl 2-[carbamoyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetate

tert-butyl 2-[carbamoyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetate (PubChem CID 134451541) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is tert-butyl 2-[carbamoyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[carbamoyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetate
PubChem CID134451541
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Nametert-butyl 2-[carbamoyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(CCN1C(=O)C=CC1=O)C(N)=O
InChIInChI=1S/C13H19N3O5/c1-13(2,3)21-11(19)8-15(12(14)20)6-7-16-9(17)4-5-10(16)18/h4-5H,6-8H2,1-3H3,(H2,14,20)
InChIKeyCOZKIDXKAIXIKR-UHFFFAOYSA-N
XLogP-0.37
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[carbamoyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetate?
The IUPAC name of tert-butyl 2-[carbamoyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetate (CID 134451541) is tert-butyl 2-[carbamoyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[carbamoyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[carbamoyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetate is CC(C)(C)OC(=O)CN(CCN1C(=O)C=CC1=O)C(N)=O.
What is the InChIKey of tert-butyl 2-[carbamoyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetate?
The InChIKey is COZKIDXKAIXIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-13(2,3)21-11(19)8-15(12(14)20)6-7-16-9(17)4-5-10(16)18/h4-5H,6-8H2,1-3H3,(H2,14,20).
What are the key properties of tert-butyl 2-[carbamoyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetate?
tert-butyl 2-[carbamoyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetate has a molecular weight of 297.31 g/mol, XLogP of -0.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[carbamoyl-[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetate is sourced from PubChem (CID 134451541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).