(1S,5R)-2-[2-(3-methoxycarbonylpyridin-1-ium-1-yl)acetyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid

C14H16N3O7S+ — CID 87277035

IUPAC(1S,5R)-2-[2-(3-methoxycarbonylpyridin-1-ium-1-yl)acetyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESCOC(=O)c1ccc[n+](CC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)O)c1
InChIInChI=1S/C14H15N3O7S/c1-24-14(20)9-3-2-5-15(7-9)8-11(18)16-6-4-10-12(16)13(19)17(10)25(21,22)23/h2-3,5,7,10,12H,4,6,8H2,1H3/p+1/t10-,12+/m1/s1
InChIKeyJKSWOJSZQNUORH-PWSUYJOCSA-O
MW370.36 g/mol
LogP-1.62
Rot. Bonds4

About (1S,5R)-2-[2-(3-methoxycarbonylpyridin-1-ium-1-yl)acetyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid

(1S,5R)-2-[2-(3-methoxycarbonylpyridin-1-ium-1-yl)acetyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (PubChem CID 87277035) has the molecular formula C14H16N3O7S+ and a molecular weight of 370.36 g/mol. Its IUPAC name is (1S,5R)-2-[2-(3-methoxycarbonylpyridin-1-ium-1-yl)acetyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid.

Molecular Properties

Compound Name(1S,5R)-2-[2-(3-methoxycarbonylpyridin-1-ium-1-yl)acetyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
PubChem CID87277035
Molecular FormulaC14H16N3O7S+
Molecular Weight370.36 g/mol
Exact Mass370.07
IUPAC Name(1S,5R)-2-[2-(3-methoxycarbonylpyridin-1-ium-1-yl)acetyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESCOC(=O)c1ccc[n+](CC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)O)c1
InChIInChI=1S/C14H15N3O7S/c1-24-14(20)9-3-2-5-15(7-9)8-11(18)16-6-4-10-12(16)13(19)17(10)25(21,22)23/h2-3,5,7,10,12H,4,6,8H2,1H3/p+1/t10-,12+/m1/s1
InChIKeyJKSWOJSZQNUORH-PWSUYJOCSA-O
XLogP-1.62
TPSA125.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 5-1.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-2-[2-(3-methoxycarbonylpyridin-1-ium-1-yl)acetyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The IUPAC name of (1S,5R)-2-[2-(3-methoxycarbonylpyridin-1-ium-1-yl)acetyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (CID 87277035) is (1S,5R)-2-[2-(3-methoxycarbonylpyridin-1-ium-1-yl)acetyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid.
What is the SMILES notation for (1S,5R)-2-[2-(3-methoxycarbonylpyridin-1-ium-1-yl)acetyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The canonical SMILES for (1S,5R)-2-[2-(3-methoxycarbonylpyridin-1-ium-1-yl)acetyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is COC(=O)c1ccc[n+](CC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S(=O)(=O)O)c1.
What is the InChIKey of (1S,5R)-2-[2-(3-methoxycarbonylpyridin-1-ium-1-yl)acetyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The InChIKey is JKSWOJSZQNUORH-PWSUYJOCSA-O. The full InChI is InChI=1S/C14H15N3O7S/c1-24-14(20)9-3-2-5-15(7-9)8-11(18)16-6-4-10-12(16)13(19)17(10)25(21,22)23/h2-3,5,7,10,12H,4,6,8H2,1H3/p+1/t10-,12+/m1/s1.
What are the key properties of (1S,5R)-2-[2-(3-methoxycarbonylpyridin-1-ium-1-yl)acetyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
(1S,5R)-2-[2-(3-methoxycarbonylpyridin-1-ium-1-yl)acetyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid has a molecular weight of 370.36 g/mol, XLogP of -1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-2-[2-(3-methoxycarbonylpyridin-1-ium-1-yl)acetyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is sourced from PubChem (CID 87277035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).