(5R,6E)-6-(1-fluoropropan-2-ylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C9H8FNO3S — CID 67872135

IUPAC(5R,6E)-6-(1-fluoropropan-2-ylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC/C(CF)=C1/C(=O)N2C(C(=O)O)=CS[C@H]12
InChIInChI=1S/C9H8FNO3S/c1-4(2-10)6-7(12)11-5(9(13)14)3-15-8(6)11/h3,8H,2H2,1H3,(H,13,14)/b6-4+/t8-/m1/s1
InChIKeyMUPKTBZVPVNXSL-YZCDNWJKSA-N
MW229.23 g/mol
LogP1.11
Rot. Bonds2

About (5R,6E)-6-(1-fluoropropan-2-ylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6E)-6-(1-fluoropropan-2-ylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 67872135) has the molecular formula C9H8FNO3S and a molecular weight of 229.23 g/mol. Its IUPAC name is (5R,6E)-6-(1-fluoropropan-2-ylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6E)-6-(1-fluoropropan-2-ylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID67872135
Molecular FormulaC9H8FNO3S
Molecular Weight229.23 g/mol
Exact Mass229.02
IUPAC Name(5R,6E)-6-(1-fluoropropan-2-ylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC/C(CF)=C1/C(=O)N2C(C(=O)O)=CS[C@H]12
InChIInChI=1S/C9H8FNO3S/c1-4(2-10)6-7(12)11-5(9(13)14)3-15-8(6)11/h3,8H,2H2,1H3,(H,13,14)/b6-4+/t8-/m1/s1
InChIKeyMUPKTBZVPVNXSL-YZCDNWJKSA-N
XLogP1.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,6E)-6-(1-fluoropropan-2-ylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6E)-6-(1-fluoropropan-2-ylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 67872135) is (5R,6E)-6-(1-fluoropropan-2-ylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6E)-6-(1-fluoropropan-2-ylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6E)-6-(1-fluoropropan-2-ylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C/C(CF)=C1/C(=O)N2C(C(=O)O)=CS[C@H]12.
What is the InChIKey of (5R,6E)-6-(1-fluoropropan-2-ylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is MUPKTBZVPVNXSL-YZCDNWJKSA-N. The full InChI is InChI=1S/C9H8FNO3S/c1-4(2-10)6-7(12)11-5(9(13)14)3-15-8(6)11/h3,8H,2H2,1H3,(H,13,14)/b6-4+/t8-/m1/s1.
What are the key properties of (5R,6E)-6-(1-fluoropropan-2-ylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6E)-6-(1-fluoropropan-2-ylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 229.23 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6E)-6-(1-fluoropropan-2-ylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 67872135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).