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

C13H22N4O5S — CID 24855934

IUPAC(1S,5R)-2-(azocan-5-ylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESO=C(NC1CCCNCCC1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
InChIInChI=1S/C13H22N4O5S/c18-12-11-10(17(12)23(20,21)22)5-8-16(11)13(19)15-9-3-1-6-14-7-2-4-9/h9-11,14H,1-8H2,(H,15,19)(H,20,21,22)/t10-,11+/m1/s1
InChIKeyFWBXLEXKGJHTLY-MNOVXSKESA-N
MW346.41 g/mol
LogP-0.68
Rot. Bonds2

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

(1S,5R)-2-(azocan-5-ylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (PubChem CID 24855934) has the molecular formula C13H22N4O5S and a molecular weight of 346.41 g/mol. Its IUPAC name is (1S,5R)-2-(azocan-5-ylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid.

Molecular Properties

Compound Name(1S,5R)-2-(azocan-5-ylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
PubChem CID24855934
Molecular FormulaC13H22N4O5S
Molecular Weight346.41 g/mol
Exact Mass346.13
IUPAC Name(1S,5R)-2-(azocan-5-ylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESO=C(NC1CCCNCCC1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
InChIInChI=1S/C13H22N4O5S/c18-12-11-10(17(12)23(20,21)22)5-8-16(11)13(19)15-9-3-1-6-14-7-2-4-9/h9-11,14H,1-8H2,(H,15,19)(H,20,21,22)/t10-,11+/m1/s1
InChIKeyFWBXLEXKGJHTLY-MNOVXSKESA-N
XLogP-0.68
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
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 (1S,5R)-2-(azocan-5-ylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The IUPAC name of (1S,5R)-2-(azocan-5-ylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (CID 24855934) is (1S,5R)-2-(azocan-5-ylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid.
What is the SMILES notation for (1S,5R)-2-(azocan-5-ylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The canonical SMILES for (1S,5R)-2-(azocan-5-ylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is O=C(NC1CCCNCCC1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O.
What is the InChIKey of (1S,5R)-2-(azocan-5-ylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The InChIKey is FWBXLEXKGJHTLY-MNOVXSKESA-N. The full InChI is InChI=1S/C13H22N4O5S/c18-12-11-10(17(12)23(20,21)22)5-8-16(11)13(19)15-9-3-1-6-14-7-2-4-9/h9-11,14H,1-8H2,(H,15,19)(H,20,21,22)/t10-,11+/m1/s1.
What are the key properties of (1S,5R)-2-(azocan-5-ylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
(1S,5R)-2-(azocan-5-ylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid has a molecular weight of 346.41 g/mol, XLogP of -0.68, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-2-(azocan-5-ylcarbamoyl)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is sourced from PubChem (CID 24855934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).