(6R,7S)-3,7-diamino-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C8H11N3O3 — CID 45089432

IUPAC(6R,7S)-3,7-diamino-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESNC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2CC1
InChIInChI=1S/C8H11N3O3/c9-3-1-2-4-5(10)7(12)11(4)6(3)8(13)14/h4-5H,1-2,9-10H2,(H,13,14)/t4-,5+/m1/s1
InChIKeyPTHQGQOCUZUBLS-UHNVWZDZSA-N
MW197.19 g/mol
LogP-1.43
Rot. Bonds1

About (6R,7S)-3,7-diamino-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-3,7-diamino-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 45089432) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is (6R,7S)-3,7-diamino-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7S)-3,7-diamino-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID45089432
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name(6R,7S)-3,7-diamino-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESNC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2CC1
InChIInChI=1S/C8H11N3O3/c9-3-1-2-4-5(10)7(12)11(4)6(3)8(13)14/h4-5H,1-2,9-10H2,(H,13,14)/t4-,5+/m1/s1
InChIKeyPTHQGQOCUZUBLS-UHNVWZDZSA-N
XLogP-1.43
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-1.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6R,7S)-3,7-diamino-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7S)-3,7-diamino-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 45089432) is (6R,7S)-3,7-diamino-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7S)-3,7-diamino-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7S)-3,7-diamino-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2CC1.
What is the InChIKey of (6R,7S)-3,7-diamino-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is PTHQGQOCUZUBLS-UHNVWZDZSA-N. The full InChI is InChI=1S/C8H11N3O3/c9-3-1-2-4-5(10)7(12)11(4)6(3)8(13)14/h4-5H,1-2,9-10H2,(H,13,14)/t4-,5+/m1/s1.
What are the key properties of (6R,7S)-3,7-diamino-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7S)-3,7-diamino-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 197.19 g/mol, XLogP of -1.43, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-3,7-diamino-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 45089432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).