3-(2,3-dihydro-1H-inden-1-yl)-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylic acid

C16H19N3O4 — CID 129279428

IUPAC3-(2,3-dihydro-1H-inden-1-yl)-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylic acid
SMILESO=C(O)N1C2CC(CN(C3CCc4ccccc43)C2)N1C(=O)O
InChIInChI=1S/C16H19N3O4/c20-15(21)18-11-7-12(19(18)16(22)23)9-17(8-11)14-6-5-10-3-1-2-4-13(10)14/h1-4,11-12,14H,5-9H2,(H,20,21)(H,22,23)
InChIKeyHIVBPZZWRYIQFO-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.01
Rot. Bonds1

About 3-(2,3-dihydro-1H-inden-1-yl)-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylic acid

3-(2,3-dihydro-1H-inden-1-yl)-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylic acid (PubChem CID 129279428) has the molecular formula C16H19N3O4 and a molecular weight of 317.34 g/mol. Its IUPAC name is 3-(2,3-dihydro-1H-inden-1-yl)-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1H-inden-1-yl)-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylic acid
PubChem CID129279428
Molecular FormulaC16H19N3O4
Molecular Weight317.34 g/mol
Exact Mass317.14
IUPAC Name3-(2,3-dihydro-1H-inden-1-yl)-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylic acid
SMILESO=C(O)N1C2CC(CN(C3CCc4ccccc43)C2)N1C(=O)O
InChIInChI=1S/C16H19N3O4/c20-15(21)18-11-7-12(19(18)16(22)23)9-17(8-11)14-6-5-10-3-1-2-4-13(10)14/h1-4,11-12,14H,5-9H2,(H,20,21)(H,22,23)
InChIKeyHIVBPZZWRYIQFO-UHFFFAOYSA-N
XLogP2.01
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1H-inden-1-yl)-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylic acid?
The IUPAC name of 3-(2,3-dihydro-1H-inden-1-yl)-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylic acid (CID 129279428) is 3-(2,3-dihydro-1H-inden-1-yl)-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylic acid.
What is the SMILES notation for 3-(2,3-dihydro-1H-inden-1-yl)-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylic acid?
The canonical SMILES for 3-(2,3-dihydro-1H-inden-1-yl)-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylic acid is O=C(O)N1C2CC(CN(C3CCc4ccccc43)C2)N1C(=O)O.
What is the InChIKey of 3-(2,3-dihydro-1H-inden-1-yl)-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylic acid?
The InChIKey is HIVBPZZWRYIQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c20-15(21)18-11-7-12(19(18)16(22)23)9-17(8-11)14-6-5-10-3-1-2-4-13(10)14/h1-4,11-12,14H,5-9H2,(H,20,21)(H,22,23).
What are the key properties of 3-(2,3-dihydro-1H-inden-1-yl)-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylic acid?
3-(2,3-dihydro-1H-inden-1-yl)-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylic acid has a molecular weight of 317.34 g/mol, XLogP of 2.01, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1H-inden-1-yl)-3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylic acid is sourced from PubChem (CID 129279428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).