tert-butyl 2-[(3-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-2-oxoacetate

C14H17NO5 — CID 54525440

IUPACtert-butyl 2-[(3-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-2-oxoacetate
SMILESCOc1cccc(=O)c(NC(=O)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C14H17NO5/c1-14(2,3)20-13(18)12(17)15-10-8-9(19-4)6-5-7-11(10)16/h5-8H,1-4H3,(H,15,16,17)
InChIKeyYSUJHJIMZXGQAU-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.34
Rot. Bonds2

About tert-butyl 2-[(3-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-2-oxoacetate

tert-butyl 2-[(3-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-2-oxoacetate (PubChem CID 54525440) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is tert-butyl 2-[(3-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-2-oxoacetate.

Molecular Properties

Compound Nametert-butyl 2-[(3-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-2-oxoacetate
PubChem CID54525440
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Nametert-butyl 2-[(3-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-2-oxoacetate
SMILESCOc1cccc(=O)c(NC(=O)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C14H17NO5/c1-14(2,3)20-13(18)12(17)15-10-8-9(19-4)6-5-7-11(10)16/h5-8H,1-4H3,(H,15,16,17)
InChIKeyYSUJHJIMZXGQAU-UHFFFAOYSA-N
XLogP1.34
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-2-oxoacetate?
The IUPAC name of tert-butyl 2-[(3-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-2-oxoacetate (CID 54525440) is tert-butyl 2-[(3-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-2-oxoacetate.
What is the SMILES notation for tert-butyl 2-[(3-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-2-oxoacetate?
The canonical SMILES for tert-butyl 2-[(3-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-2-oxoacetate is COc1cccc(=O)c(NC(=O)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 2-[(3-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-2-oxoacetate?
The InChIKey is YSUJHJIMZXGQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-14(2,3)20-13(18)12(17)15-10-8-9(19-4)6-5-7-11(10)16/h5-8H,1-4H3,(H,15,16,17).
What are the key properties of tert-butyl 2-[(3-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-2-oxoacetate?
tert-butyl 2-[(3-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-2-oxoacetate has a molecular weight of 279.29 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-2-oxoacetate is sourced from PubChem (CID 54525440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).