(2S,5R)-3-ethenyl-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C9H11NO3S — CID 67934131

IUPAC(2S,5R)-3-ethenyl-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC=CC1(C)S[C@@H]2CC(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C9H11NO3S/c1-3-9(2)7(8(12)13)10-5(11)4-6(10)14-9/h3,6-7H,1,4H2,2H3,(H,12,13)/t6-,7+,9?/m1/s1
InChIKeyFUPOEEPXCVOPSG-CSTAXXSYSA-N
MW213.26 g/mol
LogP0.69
Rot. Bonds2

About (2S,5R)-3-ethenyl-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R)-3-ethenyl-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 67934131) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is (2S,5R)-3-ethenyl-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-3-ethenyl-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID67934131
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name(2S,5R)-3-ethenyl-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC=CC1(C)S[C@@H]2CC(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C9H11NO3S/c1-3-9(2)7(8(12)13)10-5(11)4-6(10)14-9/h3,6-7H,1,4H2,2H3,(H,12,13)/t6-,7+,9?/m1/s1
InChIKeyFUPOEEPXCVOPSG-CSTAXXSYSA-N
XLogP0.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-3-ethenyl-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R)-3-ethenyl-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 67934131) is (2S,5R)-3-ethenyl-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-3-ethenyl-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R)-3-ethenyl-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is C=CC1(C)S[C@@H]2CC(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (2S,5R)-3-ethenyl-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is FUPOEEPXCVOPSG-CSTAXXSYSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-3-9(2)7(8(12)13)10-5(11)4-6(10)14-9/h3,6-7H,1,4H2,2H3,(H,12,13)/t6-,7+,9?/m1/s1.
What are the key properties of (2S,5R)-3-ethenyl-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R)-3-ethenyl-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 213.26 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-3-ethenyl-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 67934131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).