(1R,5S,7R)-3-amino-2,4,6-triazabicyclo[3.2.1]oct-3-ene-7-carboxylic acid

C6H10N4O2 — CID 50918859

IUPAC(1R,5S,7R)-3-amino-2,4,6-triazabicyclo[3.2.1]oct-3-ene-7-carboxylic acid
SMILESNC1=N[C@H]2C[C@@H](N1)[C@H](C(=O)O)N2
InChIInChI=1S/C6H10N4O2/c7-6-8-2-1-3(10-6)9-4(2)5(11)12/h2-4,9H,1H2,(H,11,12)(H3,7,8,10)/t2-,3+,4-/m1/s1
InChIKeyYQNZBBCYFJAWJK-FLRLBIABSA-N
MW170.17 g/mol
LogP-1.95
Rot. Bonds1

About (1R,5S,7R)-3-amino-2,4,6-triazabicyclo[3.2.1]oct-3-ene-7-carboxylic acid

(1R,5S,7R)-3-amino-2,4,6-triazabicyclo[3.2.1]oct-3-ene-7-carboxylic acid (PubChem CID 50918859) has the molecular formula C6H10N4O2 and a molecular weight of 170.17 g/mol. Its IUPAC name is (1R,5S,7R)-3-amino-2,4,6-triazabicyclo[3.2.1]oct-3-ene-7-carboxylic acid.

Molecular Properties

Compound Name(1R,5S,7R)-3-amino-2,4,6-triazabicyclo[3.2.1]oct-3-ene-7-carboxylic acid
PubChem CID50918859
Molecular FormulaC6H10N4O2
Molecular Weight170.17 g/mol
Exact Mass170.08
IUPAC Name(1R,5S,7R)-3-amino-2,4,6-triazabicyclo[3.2.1]oct-3-ene-7-carboxylic acid
SMILESNC1=N[C@H]2C[C@@H](N1)[C@H](C(=O)O)N2
InChIInChI=1S/C6H10N4O2/c7-6-8-2-1-3(10-6)9-4(2)5(11)12/h2-4,9H,1H2,(H,11,12)(H3,7,8,10)/t2-,3+,4-/m1/s1
InChIKeyYQNZBBCYFJAWJK-FLRLBIABSA-N
XLogP-1.95
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 5-1.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1R,5S,7R)-3-amino-2,4,6-triazabicyclo[3.2.1]oct-3-ene-7-carboxylic acid with MolForge

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Related Compounds

2-azabicyclo[2.1.1]hexane-3-carboxylic acid
CID 83814998
bis(3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-amine);bis(2,2,2-trifluoroacetic acid)
CID 175705660
(1S,3S,4R,6S)-6-hydroxy-2-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 146565023
(1R,5S)-4-oxo-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 174173317
5-[(3aS,4S)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
CID 121337643
(1R,3R,4S,5R)-2-azabicyclo[2.2.1]heptane-3,5-dicarboxylic acid
CID 101233675
1,2,3,4-tetrahydro-1,3,5-triazine-2,4,6-triamine
CID 90706888
2-oxoimidazolidine-4,5-dicarboxylic acid
CID 19082391
(2S,4R)-azetidine-2,4-dicarboxylic acid
CID 2733517
(3S)-2-azabicyclo[2.1.1]hexane-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 129315011
carbonic acid;5-methyl-4,5-dihydro-1H-imidazol-2-amine
CID 159919464
3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylic acid
CID 66996018

Frequently Asked Questions

What is the IUPAC name of (1R,5S,7R)-3-amino-2,4,6-triazabicyclo[3.2.1]oct-3-ene-7-carboxylic acid?
The IUPAC name of (1R,5S,7R)-3-amino-2,4,6-triazabicyclo[3.2.1]oct-3-ene-7-carboxylic acid (CID 50918859) is (1R,5S,7R)-3-amino-2,4,6-triazabicyclo[3.2.1]oct-3-ene-7-carboxylic acid.
What is the SMILES notation for (1R,5S,7R)-3-amino-2,4,6-triazabicyclo[3.2.1]oct-3-ene-7-carboxylic acid?
The canonical SMILES for (1R,5S,7R)-3-amino-2,4,6-triazabicyclo[3.2.1]oct-3-ene-7-carboxylic acid is NC1=N[C@H]2C[C@@H](N1)[C@H](C(=O)O)N2.
What is the InChIKey of (1R,5S,7R)-3-amino-2,4,6-triazabicyclo[3.2.1]oct-3-ene-7-carboxylic acid?
The InChIKey is YQNZBBCYFJAWJK-FLRLBIABSA-N. The full InChI is InChI=1S/C6H10N4O2/c7-6-8-2-1-3(10-6)9-4(2)5(11)12/h2-4,9H,1H2,(H,11,12)(H3,7,8,10)/t2-,3+,4-/m1/s1.
What are the key properties of (1R,5S,7R)-3-amino-2,4,6-triazabicyclo[3.2.1]oct-3-ene-7-carboxylic acid?
(1R,5S,7R)-3-amino-2,4,6-triazabicyclo[3.2.1]oct-3-ene-7-carboxylic acid has a molecular weight of 170.17 g/mol, XLogP of -1.95, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,7R)-3-amino-2,4,6-triazabicyclo[3.2.1]oct-3-ene-7-carboxylic acid is sourced from PubChem (CID 50918859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).