3-tert-butyl-8,13-dioxo-4,7,9,12-tetrazatricyclo[7.4.0.02,7]tridec-1-ene-4-carboxylic acid

C14H20N4O4 — CID 155213379

IUPAC3-tert-butyl-8,13-dioxo-4,7,9,12-tetrazatricyclo[7.4.0.02,7]tridec-1-ene-4-carboxylic acid
SMILESCC(C)(C)C1c2c3n(c(=O)n2CCN1C(=O)O)CCNC3=O
InChIInChI=1S/C14H20N4O4/c1-14(2,3)10-8-9-11(19)15-4-5-16(9)12(20)17(8)6-7-18(10)13(21)22/h10H,4-7H2,1-3H3,(H,15,19)(H,21,22)
InChIKeyBENJLBBBOKZJPH-UHFFFAOYSA-N
MW308.34 g/mol
LogP0.47
Rot. Bonds

About 3-tert-butyl-8,13-dioxo-4,7,9,12-tetrazatricyclo[7.4.0.02,7]tridec-1-ene-4-carboxylic acid

3-tert-butyl-8,13-dioxo-4,7,9,12-tetrazatricyclo[7.4.0.02,7]tridec-1-ene-4-carboxylic acid (PubChem CID 155213379) has the molecular formula C14H20N4O4 and a molecular weight of 308.34 g/mol. Its IUPAC name is 3-tert-butyl-8,13-dioxo-4,7,9,12-tetrazatricyclo[7.4.0.02,7]tridec-1-ene-4-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-8,13-dioxo-4,7,9,12-tetrazatricyclo[7.4.0.02,7]tridec-1-ene-4-carboxylic acid
PubChem CID155213379
Molecular FormulaC14H20N4O4
Molecular Weight308.34 g/mol
Exact Mass308.15
IUPAC Name3-tert-butyl-8,13-dioxo-4,7,9,12-tetrazatricyclo[7.4.0.02,7]tridec-1-ene-4-carboxylic acid
SMILESCC(C)(C)C1c2c3n(c(=O)n2CCN1C(=O)O)CCNC3=O
InChIInChI=1S/C14H20N4O4/c1-14(2,3)10-8-9-11(19)15-4-5-16(9)12(20)17(8)6-7-18(10)13(21)22/h10H,4-7H2,1-3H3,(H,15,19)(H,21,22)
InChIKeyBENJLBBBOKZJPH-UHFFFAOYSA-N
XLogP0.47
TPSA96.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-8,13-dioxo-4,7,9,12-tetrazatricyclo[7.4.0.02,7]tridec-1-ene-4-carboxylic acid?
The IUPAC name of 3-tert-butyl-8,13-dioxo-4,7,9,12-tetrazatricyclo[7.4.0.02,7]tridec-1-ene-4-carboxylic acid (CID 155213379) is 3-tert-butyl-8,13-dioxo-4,7,9,12-tetrazatricyclo[7.4.0.02,7]tridec-1-ene-4-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-8,13-dioxo-4,7,9,12-tetrazatricyclo[7.4.0.02,7]tridec-1-ene-4-carboxylic acid?
The canonical SMILES for 3-tert-butyl-8,13-dioxo-4,7,9,12-tetrazatricyclo[7.4.0.02,7]tridec-1-ene-4-carboxylic acid is CC(C)(C)C1c2c3n(c(=O)n2CCN1C(=O)O)CCNC3=O.
What is the InChIKey of 3-tert-butyl-8,13-dioxo-4,7,9,12-tetrazatricyclo[7.4.0.02,7]tridec-1-ene-4-carboxylic acid?
The InChIKey is BENJLBBBOKZJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O4/c1-14(2,3)10-8-9-11(19)15-4-5-16(9)12(20)17(8)6-7-18(10)13(21)22/h10H,4-7H2,1-3H3,(H,15,19)(H,21,22).
What are the key properties of 3-tert-butyl-8,13-dioxo-4,7,9,12-tetrazatricyclo[7.4.0.02,7]tridec-1-ene-4-carboxylic acid?
3-tert-butyl-8,13-dioxo-4,7,9,12-tetrazatricyclo[7.4.0.02,7]tridec-1-ene-4-carboxylic acid has a molecular weight of 308.34 g/mol, XLogP of 0.47, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-8,13-dioxo-4,7,9,12-tetrazatricyclo[7.4.0.02,7]tridec-1-ene-4-carboxylic acid is sourced from PubChem (CID 155213379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).