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

C10H16N4O5S — CID 70997789

IUPAC(5R)-7-oxo-2-(piperazine-1-carbonyl)-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESO=C(N1CCNCC1)N1CC[C@@H]2C1C(=O)N2S(=O)(=O)O
InChIInChI=1S/C10H16N4O5S/c15-9-8-7(14(9)20(17,18)19)1-4-13(8)10(16)12-5-2-11-3-6-12/h7-8,11H,1-6H2,(H,17,18,19)/t7-,8?/m1/s1
InChIKeyYWVZPWOGMHUXGD-GVHYBUMESA-N
MW304.33 g/mol
LogP-1.90
Rot. Bonds1

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

(5R)-7-oxo-2-(piperazine-1-carbonyl)-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (PubChem CID 70997789) has the molecular formula C10H16N4O5S and a molecular weight of 304.33 g/mol. Its IUPAC name is (5R)-7-oxo-2-(piperazine-1-carbonyl)-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid.

Molecular Properties

Compound Name(5R)-7-oxo-2-(piperazine-1-carbonyl)-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
PubChem CID70997789
Molecular FormulaC10H16N4O5S
Molecular Weight304.33 g/mol
Exact Mass304.08
IUPAC Name(5R)-7-oxo-2-(piperazine-1-carbonyl)-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESO=C(N1CCNCC1)N1CC[C@@H]2C1C(=O)N2S(=O)(=O)O
InChIInChI=1S/C10H16N4O5S/c15-9-8-7(14(9)20(17,18)19)1-4-13(8)10(16)12-5-2-11-3-6-12/h7-8,11H,1-6H2,(H,17,18,19)/t7-,8?/m1/s1
InChIKeyYWVZPWOGMHUXGD-GVHYBUMESA-N
XLogP-1.90
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 5-1.90
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 (5R)-7-oxo-2-(piperazine-1-carbonyl)-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The IUPAC name of (5R)-7-oxo-2-(piperazine-1-carbonyl)-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (CID 70997789) is (5R)-7-oxo-2-(piperazine-1-carbonyl)-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid.
What is the SMILES notation for (5R)-7-oxo-2-(piperazine-1-carbonyl)-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The canonical SMILES for (5R)-7-oxo-2-(piperazine-1-carbonyl)-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is O=C(N1CCNCC1)N1CC[C@@H]2C1C(=O)N2S(=O)(=O)O.
What is the InChIKey of (5R)-7-oxo-2-(piperazine-1-carbonyl)-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The InChIKey is YWVZPWOGMHUXGD-GVHYBUMESA-N. The full InChI is InChI=1S/C10H16N4O5S/c15-9-8-7(14(9)20(17,18)19)1-4-13(8)10(16)12-5-2-11-3-6-12/h7-8,11H,1-6H2,(H,17,18,19)/t7-,8?/m1/s1.
What are the key properties of (5R)-7-oxo-2-(piperazine-1-carbonyl)-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
(5R)-7-oxo-2-(piperazine-1-carbonyl)-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid has a molecular weight of 304.33 g/mol, XLogP of -1.90, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-oxo-2-(piperazine-1-carbonyl)-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is sourced from PubChem (CID 70997789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).