2-[11-tert-butyl-2,6-dioxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetic acid

C20H25N5O5 — CID 142564848

IUPAC2-[11-tert-butyl-2,6-dioxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetic acid
SMILESCC(C)(C)c1cc2n(CC(=O)O)c3c(c(=O)n2n1)CN(CC(=O)N1CCCC1)C3=O
InChIInChI=1S/C20H25N5O5/c1-20(2,3)13-8-14-24(11-16(27)28)17-12(18(29)25(14)21-13)9-23(19(17)30)10-15(26)22-6-4-5-7-22/h8H,4-7,9-11H2,1-3H3,(H,27,28)
InChIKeyBWBXNCNDIGPWDD-UHFFFAOYSA-N
MW415.45 g/mol
LogP0.46
Rot. Bonds4

About 2-[11-tert-butyl-2,6-dioxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetic acid

2-[11-tert-butyl-2,6-dioxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetic acid (PubChem CID 142564848) has the molecular formula C20H25N5O5 and a molecular weight of 415.45 g/mol. Its IUPAC name is 2-[11-tert-butyl-2,6-dioxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetic acid.

Molecular Properties

Compound Name2-[11-tert-butyl-2,6-dioxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetic acid
PubChem CID142564848
Molecular FormulaC20H25N5O5
Molecular Weight415.45 g/mol
Exact Mass415.19
IUPAC Name2-[11-tert-butyl-2,6-dioxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetic acid
SMILESCC(C)(C)c1cc2n(CC(=O)O)c3c(c(=O)n2n1)CN(CC(=O)N1CCCC1)C3=O
InChIInChI=1S/C20H25N5O5/c1-20(2,3)13-8-14-24(11-16(27)28)17-12(18(29)25(14)21-13)9-23(19(17)30)10-15(26)22-6-4-5-7-22/h8H,4-7,9-11H2,1-3H3,(H,27,28)
InChIKeyBWBXNCNDIGPWDD-UHFFFAOYSA-N
XLogP0.46
TPSA117.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[11-tert-butyl-2,6-dioxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[11-tert-butyl-2,6-dioxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetic acid?
The IUPAC name of 2-[11-tert-butyl-2,6-dioxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetic acid (CID 142564848) is 2-[11-tert-butyl-2,6-dioxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetic acid.
What is the SMILES notation for 2-[11-tert-butyl-2,6-dioxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetic acid?
The canonical SMILES for 2-[11-tert-butyl-2,6-dioxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetic acid is CC(C)(C)c1cc2n(CC(=O)O)c3c(c(=O)n2n1)CN(CC(=O)N1CCCC1)C3=O.
What is the InChIKey of 2-[11-tert-butyl-2,6-dioxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetic acid?
The InChIKey is BWBXNCNDIGPWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O5/c1-20(2,3)13-8-14-24(11-16(27)28)17-12(18(29)25(14)21-13)9-23(19(17)30)10-15(26)22-6-4-5-7-22/h8H,4-7,9-11H2,1-3H3,(H,27,28).
What are the key properties of 2-[11-tert-butyl-2,6-dioxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetic acid?
2-[11-tert-butyl-2,6-dioxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetic acid has a molecular weight of 415.45 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-tert-butyl-2,6-dioxo-5-(2-oxo-2-pyrrolidin-1-ylethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetic acid is sourced from PubChem (CID 142564848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).