(5R)-6-(1-hydroxypropan-2-ylidene)-7-oxo-3-[(2S)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C13H15NO5S — CID 67872504

IUPAC(5R)-6-(1-hydroxypropan-2-ylidene)-7-oxo-3-[(2S)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(CO)=C1C(=O)N2C(C(=O)O)=C([C@@H]3CCCO3)S[C@H]12
InChIInChI=1S/C13H15NO5S/c1-6(5-15)8-11(16)14-9(13(17)18)10(20-12(8)14)7-3-2-4-19-7/h7,12,15H,2-5H2,1H3,(H,17,18)/t7-,12+/m0/s1
InChIKeyRJDNSFAAJBCYHX-JVXZTZIISA-N
MW297.33 g/mol
LogP0.69
Rot. Bonds3

About (5R)-6-(1-hydroxypropan-2-ylidene)-7-oxo-3-[(2S)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R)-6-(1-hydroxypropan-2-ylidene)-7-oxo-3-[(2S)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 67872504) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is (5R)-6-(1-hydroxypropan-2-ylidene)-7-oxo-3-[(2S)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R)-6-(1-hydroxypropan-2-ylidene)-7-oxo-3-[(2S)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID67872504
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name(5R)-6-(1-hydroxypropan-2-ylidene)-7-oxo-3-[(2S)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(CO)=C1C(=O)N2C(C(=O)O)=C([C@@H]3CCCO3)S[C@H]12
InChIInChI=1S/C13H15NO5S/c1-6(5-15)8-11(16)14-9(13(17)18)10(20-12(8)14)7-3-2-4-19-7/h7,12,15H,2-5H2,1H3,(H,17,18)/t7-,12+/m0/s1
InChIKeyRJDNSFAAJBCYHX-JVXZTZIISA-N
XLogP0.69
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-6-(1-hydroxypropan-2-ylidene)-7-oxo-3-[(2S)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R)-6-(1-hydroxypropan-2-ylidene)-7-oxo-3-[(2S)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 67872504) is (5R)-6-(1-hydroxypropan-2-ylidene)-7-oxo-3-[(2S)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R)-6-(1-hydroxypropan-2-ylidene)-7-oxo-3-[(2S)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R)-6-(1-hydroxypropan-2-ylidene)-7-oxo-3-[(2S)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(CO)=C1C(=O)N2C(C(=O)O)=C([C@@H]3CCCO3)S[C@H]12.
What is the InChIKey of (5R)-6-(1-hydroxypropan-2-ylidene)-7-oxo-3-[(2S)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is RJDNSFAAJBCYHX-JVXZTZIISA-N. The full InChI is InChI=1S/C13H15NO5S/c1-6(5-15)8-11(16)14-9(13(17)18)10(20-12(8)14)7-3-2-4-19-7/h7,12,15H,2-5H2,1H3,(H,17,18)/t7-,12+/m0/s1.
What are the key properties of (5R)-6-(1-hydroxypropan-2-ylidene)-7-oxo-3-[(2S)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R)-6-(1-hydroxypropan-2-ylidene)-7-oxo-3-[(2S)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 297.33 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-6-(1-hydroxypropan-2-ylidene)-7-oxo-3-[(2S)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 67872504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).