(1S,5R)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid

C14H14N2O6S — CID 70017710

IUPAC(1S,5R)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESO=C(/C=C/c1ccc(O)cc1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
InChIInChI=1S/C14H14N2O6S/c17-10-4-1-9(2-5-10)3-6-12(18)15-8-7-11-13(15)14(19)16(11)23(20,21)22/h1-6,11,13,17H,7-8H2,(H,20,21,22)/b6-3+/t11-,13+/m1/s1
InChIKeyLXOVQCHNXDRUJX-MEJBXROZSA-N
MW338.34 g/mol
LogP0.02
Rot. Bonds3

About (1S,5R)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid

(1S,5R)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (PubChem CID 70017710) has the molecular formula C14H14N2O6S and a molecular weight of 338.34 g/mol. Its IUPAC name is (1S,5R)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid.

Molecular Properties

Compound Name(1S,5R)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
PubChem CID70017710
Molecular FormulaC14H14N2O6S
Molecular Weight338.34 g/mol
Exact Mass338.06
IUPAC Name(1S,5R)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESO=C(/C=C/c1ccc(O)cc1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
InChIInChI=1S/C14H14N2O6S/c17-10-4-1-9(2-5-10)3-6-12(18)15-8-7-11-13(15)14(19)16(11)23(20,21)22/h1-6,11,13,17H,7-8H2,(H,20,21,22)/b6-3+/t11-,13+/m1/s1
InChIKeyLXOVQCHNXDRUJX-MEJBXROZSA-N
XLogP0.02
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The IUPAC name of (1S,5R)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (CID 70017710) is (1S,5R)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid.
What is the SMILES notation for (1S,5R)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The canonical SMILES for (1S,5R)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is O=C(/C=C/c1ccc(O)cc1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O.
What is the InChIKey of (1S,5R)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The InChIKey is LXOVQCHNXDRUJX-MEJBXROZSA-N. The full InChI is InChI=1S/C14H14N2O6S/c17-10-4-1-9(2-5-10)3-6-12(18)15-8-7-11-13(15)14(19)16(11)23(20,21)22/h1-6,11,13,17H,7-8H2,(H,20,21,22)/b6-3+/t11-,13+/m1/s1.
What are the key properties of (1S,5R)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
(1S,5R)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid has a molecular weight of 338.34 g/mol, XLogP of 0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is sourced from PubChem (CID 70017710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).