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

C13H21N3O5S — CID 24855867

IUPAC(1S,5R)-2-(cycloheptylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESO=C(NC1CCCCCC1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
InChIInChI=1S/C13H21N3O5S/c17-12-11-10(16(12)22(19,20)21)7-8-15(11)13(18)14-9-5-3-1-2-4-6-9/h9-11H,1-8H2,(H,14,18)(H,19,20,21)/t10-,11+/m1/s1
InChIKeyFFOGGXMWRFFBOB-MNOVXSKESA-N
MW331.39 g/mol
LogP0.51
Rot. Bonds2

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

(1S,5R)-2-(cycloheptylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (PubChem CID 24855867) has the molecular formula C13H21N3O5S and a molecular weight of 331.39 g/mol. Its IUPAC name is (1S,5R)-2-(cycloheptylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid.

Molecular Properties

Compound Name(1S,5R)-2-(cycloheptylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
PubChem CID24855867
Molecular FormulaC13H21N3O5S
Molecular Weight331.39 g/mol
Exact Mass331.12
IUPAC Name(1S,5R)-2-(cycloheptylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESO=C(NC1CCCCCC1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
InChIInChI=1S/C13H21N3O5S/c17-12-11-10(16(12)22(19,20)21)7-8-15(11)13(18)14-9-5-3-1-2-4-6-9/h9-11H,1-8H2,(H,14,18)(H,19,20,21)/t10-,11+/m1/s1
InChIKeyFFOGGXMWRFFBOB-MNOVXSKESA-N
XLogP0.51
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (1S,5R)-2-(cycloheptylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The IUPAC name of (1S,5R)-2-(cycloheptylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (CID 24855867) is (1S,5R)-2-(cycloheptylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid.
What is the SMILES notation for (1S,5R)-2-(cycloheptylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The canonical SMILES for (1S,5R)-2-(cycloheptylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is O=C(NC1CCCCCC1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O.
What is the InChIKey of (1S,5R)-2-(cycloheptylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The InChIKey is FFOGGXMWRFFBOB-MNOVXSKESA-N. The full InChI is InChI=1S/C13H21N3O5S/c17-12-11-10(16(12)22(19,20)21)7-8-15(11)13(18)14-9-5-3-1-2-4-6-9/h9-11H,1-8H2,(H,14,18)(H,19,20,21)/t10-,11+/m1/s1.
What are the key properties of (1S,5R)-2-(cycloheptylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
(1S,5R)-2-(cycloheptylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid has a molecular weight of 331.39 g/mol, XLogP of 0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-2-(cycloheptylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is sourced from PubChem (CID 24855867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).