tert-butyl 2-[(9,10-dioxophenanthrene-2-carbonyl)amino]acetate

C21H19NO5 — CID 10248262

IUPACtert-butyl 2-[(9,10-dioxophenanthrene-2-carbonyl)amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)c1ccc2c(c1)C(=O)C(=O)c1ccccc1-2
InChIInChI=1S/C21H19NO5/c1-21(2,3)27-17(23)11-22-20(26)12-8-9-14-13-6-4-5-7-15(13)18(24)19(25)16(14)10-12/h4-10H,11H2,1-3H3,(H,22,26)
InChIKeyZSXXRDOSSHHHJO-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.80
Rot. Bonds3

About tert-butyl 2-[(9,10-dioxophenanthrene-2-carbonyl)amino]acetate

tert-butyl 2-[(9,10-dioxophenanthrene-2-carbonyl)amino]acetate (PubChem CID 10248262) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is tert-butyl 2-[(9,10-dioxophenanthrene-2-carbonyl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(9,10-dioxophenanthrene-2-carbonyl)amino]acetate
PubChem CID10248262
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Nametert-butyl 2-[(9,10-dioxophenanthrene-2-carbonyl)amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)c1ccc2c(c1)C(=O)C(=O)c1ccccc1-2
InChIInChI=1S/C21H19NO5/c1-21(2,3)27-17(23)11-22-20(26)12-8-9-14-13-6-4-5-7-15(13)18(24)19(25)16(14)10-12/h4-10H,11H2,1-3H3,(H,22,26)
InChIKeyZSXXRDOSSHHHJO-UHFFFAOYSA-N
XLogP2.80
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(9,10-dioxophenanthrene-2-carbonyl)amino]acetate?
The IUPAC name of tert-butyl 2-[(9,10-dioxophenanthrene-2-carbonyl)amino]acetate (CID 10248262) is tert-butyl 2-[(9,10-dioxophenanthrene-2-carbonyl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[(9,10-dioxophenanthrene-2-carbonyl)amino]acetate?
The canonical SMILES for tert-butyl 2-[(9,10-dioxophenanthrene-2-carbonyl)amino]acetate is CC(C)(C)OC(=O)CNC(=O)c1ccc2c(c1)C(=O)C(=O)c1ccccc1-2.
What is the InChIKey of tert-butyl 2-[(9,10-dioxophenanthrene-2-carbonyl)amino]acetate?
The InChIKey is ZSXXRDOSSHHHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5/c1-21(2,3)27-17(23)11-22-20(26)12-8-9-14-13-6-4-5-7-15(13)18(24)19(25)16(14)10-12/h4-10H,11H2,1-3H3,(H,22,26).
What are the key properties of tert-butyl 2-[(9,10-dioxophenanthrene-2-carbonyl)amino]acetate?
tert-butyl 2-[(9,10-dioxophenanthrene-2-carbonyl)amino]acetate has a molecular weight of 365.39 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(9,10-dioxophenanthrene-2-carbonyl)amino]acetate is sourced from PubChem (CID 10248262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).