(1R,5R)-2-(2-anilinoacetyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid

C13H15N3O5S — CID 67660186

IUPAC(1R,5R)-2-(2-anilinoacetyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESO=C(CNc1ccccc1)N1CC[C@@H]2[C@@H]1C(=O)N2S(=O)(=O)O
InChIInChI=1S/C13H15N3O5S/c17-11(8-14-9-4-2-1-3-5-9)15-7-6-10-12(15)13(18)16(10)22(19,20)21/h1-5,10,12,14H,6-8H2,(H,19,20,21)/t10-,12-/m1/s1
InChIKeyVTRGDCSNDDFHIC-ZYHUDNBSSA-N
MW325.35 g/mol
LogP-0.29
Rot. Bonds4

About (1R,5R)-2-(2-anilinoacetyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid

(1R,5R)-2-(2-anilinoacetyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (PubChem CID 67660186) has the molecular formula C13H15N3O5S and a molecular weight of 325.35 g/mol. Its IUPAC name is (1R,5R)-2-(2-anilinoacetyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid.

Molecular Properties

Compound Name(1R,5R)-2-(2-anilinoacetyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
PubChem CID67660186
Molecular FormulaC13H15N3O5S
Molecular Weight325.35 g/mol
Exact Mass325.07
IUPAC Name(1R,5R)-2-(2-anilinoacetyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESO=C(CNc1ccccc1)N1CC[C@@H]2[C@@H]1C(=O)N2S(=O)(=O)O
InChIInChI=1S/C13H15N3O5S/c17-11(8-14-9-4-2-1-3-5-9)15-7-6-10-12(15)13(18)16(10)22(19,20)21/h1-5,10,12,14H,6-8H2,(H,19,20,21)/t10-,12-/m1/s1
InChIKeyVTRGDCSNDDFHIC-ZYHUDNBSSA-N
XLogP-0.29
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-2-(2-anilinoacetyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The IUPAC name of (1R,5R)-2-(2-anilinoacetyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (CID 67660186) is (1R,5R)-2-(2-anilinoacetyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid.
What is the SMILES notation for (1R,5R)-2-(2-anilinoacetyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The canonical SMILES for (1R,5R)-2-(2-anilinoacetyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is O=C(CNc1ccccc1)N1CC[C@@H]2[C@@H]1C(=O)N2S(=O)(=O)O.
What is the InChIKey of (1R,5R)-2-(2-anilinoacetyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The InChIKey is VTRGDCSNDDFHIC-ZYHUDNBSSA-N. The full InChI is InChI=1S/C13H15N3O5S/c17-11(8-14-9-4-2-1-3-5-9)15-7-6-10-12(15)13(18)16(10)22(19,20)21/h1-5,10,12,14H,6-8H2,(H,19,20,21)/t10-,12-/m1/s1.
What are the key properties of (1R,5R)-2-(2-anilinoacetyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
(1R,5R)-2-(2-anilinoacetyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid has a molecular weight of 325.35 g/mol, XLogP of -0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-2-(2-anilinoacetyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is sourced from PubChem (CID 67660186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).