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

C13H17NO5S — CID 10661872

IUPAC(5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@H]12
InChIInChI=1S/C13H17NO5S/c1-2-6(15)8-11(16)14-9(13(17)18)10(20-12(8)14)7-4-3-5-19-7/h6-8,12,15H,2-5H2,1H3,(H,17,18)/t6-,7+,8+,12+/m0/s1
InChIKeyIDLHPVXIBHPWBU-HIHLCYOISA-N
MW299.35 g/mol
LogP0.76
Rot. Bonds4

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

(5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 10661872) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is (5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID10661872
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name(5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@H]12
InChIInChI=1S/C13H17NO5S/c1-2-6(15)8-11(16)14-9(13(17)18)10(20-12(8)14)7-4-3-5-19-7/h6-8,12,15H,2-5H2,1H3,(H,17,18)/t6-,7+,8+,12+/m0/s1
InChIKeyIDLHPVXIBHPWBU-HIHLCYOISA-N
XLogP0.76
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Related Compounds

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Faropenem sodium
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Tacapenem
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(4R,6S)-3-{(2R,3R)-2-[((S)-1-Carboxy-2-methyl-propylamino)-methyl]-tetrahydro-furan-3-ylsulfanyl}-6-((R)-1-hydroxy-ethyl)-4-methyl-7-oxo-1-aza-bicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 44386703
sodium (4R,5S,6S)-6-((R)-1-hydroxyethyl)-4-methyl-3-(methylthio)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 122174210
(4R,5S,6S)-3-(2-aminoethylsulfanyl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10356661
1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 3-((2-(acetylamino)ethyl)thio)-6-(1-hydroxyethyl)-7-oxo-, (5R-(5-alpha,6-alpha(R*)))-
CID 3047539
Faropenem potassium
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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 10661872) is (5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC[C@H](O)[C@@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@H]12.
What is the InChIKey of (5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is IDLHPVXIBHPWBU-HIHLCYOISA-N. The full InChI is InChI=1S/C13H17NO5S/c1-2-6(15)8-11(16)14-9(13(17)18)10(20-12(8)14)7-4-3-5-19-7/h6-8,12,15H,2-5H2,1H3,(H,17,18)/t6-,7+,8+,12+/m0/s1.
What are the key properties of (5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-6-[(1S)-1-hydroxypropyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 10661872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).