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

C10H16N4O5S — CID 42633398

IUPAC(1S,5R)-7-oxo-2-(piperazine-1-carbonyl)-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESO=C(N1CCNCC1)N1CC[C@@H]2[C@H]1C(=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-SFYZADRCSA-N
MW304.33 g/mol
LogP-1.90
Rot. Bonds1

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

(1S,5R)-7-oxo-2-(piperazine-1-carbonyl)-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (PubChem CID 42633398) has the molecular formula C10H16N4O5S and a molecular weight of 304.33 g/mol. Its IUPAC name is (1S,5R)-7-oxo-2-(piperazine-1-carbonyl)-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid.

Molecular Properties

Compound Name(1S,5R)-7-oxo-2-(piperazine-1-carbonyl)-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
PubChem CID42633398
Molecular FormulaC10H16N4O5S
Molecular Weight304.33 g/mol
Exact Mass304.08
IUPAC Name(1S,5R)-7-oxo-2-(piperazine-1-carbonyl)-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESO=C(N1CCNCC1)N1CC[C@@H]2[C@H]1C(=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-SFYZADRCSA-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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Related Compounds

(5R)-7-oxo-2-(piperazine-1-carbonyl)-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
CID 70997789
(1S,5R)-2-acetyl-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
CID 70997719
(1S)-2-[[(3S)-azepan-3-yl]carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
CID 71102545
(1S,5R)-7-oxo-2-[(2-piperidin-4-ylphenyl)carbamoyl]-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
CID 67121301
sodium;hydride;(1S,5R)-2-[hydroxy-(2-oxopyrrolidin-3-yl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
CID 173245868
(1S,5R)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
CID 70017710
(1S,5R)-2-[(1-methylazocan-4-yl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
CID 59142688
sodium;(1S,5R)-2-[(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid;hydride
CID 173246759
(1S,5R)-2-[2-(3,4-dicarbamoylpyridin-1-ium-1-yl)acetyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
CID 87277061
(1S,5R)-2-[(E)-3-(1-methylimidazol-4-yl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
CID 100925838
(1S,5R)-2-[(6-morpholin-4-yl-3-pyridinyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
CID 67121405
(5R)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
CID 67121365

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-7-oxo-2-(piperazine-1-carbonyl)-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The IUPAC name of (1S,5R)-7-oxo-2-(piperazine-1-carbonyl)-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (CID 42633398) is (1S,5R)-7-oxo-2-(piperazine-1-carbonyl)-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid.
What is the SMILES notation for (1S,5R)-7-oxo-2-(piperazine-1-carbonyl)-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The canonical SMILES for (1S,5R)-7-oxo-2-(piperazine-1-carbonyl)-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is O=C(N1CCNCC1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O.
What is the InChIKey of (1S,5R)-7-oxo-2-(piperazine-1-carbonyl)-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The InChIKey is YWVZPWOGMHUXGD-SFYZADRCSA-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 (1S,5R)-7-oxo-2-(piperazine-1-carbonyl)-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
(1S,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 (1S,5R)-7-oxo-2-(piperazine-1-carbonyl)-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is sourced from PubChem (CID 42633398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).