benzyl (2R,5S,6S)-3-ethylsulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

C19H25NO4S — CID 22812292

IUPACbenzyl (2R,5S,6S)-3-ethylsulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCCSC1C[C@H]2[C@@H](C(C)(C)O)C(=O)N2[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C19H25NO4S/c1-4-25-14-10-13-15(19(2,3)23)17(21)20(13)16(14)18(22)24-11-12-8-6-5-7-9-12/h5-9,13-16,23H,4,10-11H2,1-3H3/t13-,14?,15+,16-/m0/s1
InChIKeyXEWSJFSOGRORQA-NJWZKDKTSA-N
MW363.48 g/mol
LogP2.22
Rot. Bonds6

About benzyl (2R,5S,6S)-3-ethylsulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl (2R,5S,6S)-3-ethylsulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 22812292) has the molecular formula C19H25NO4S and a molecular weight of 363.48 g/mol. Its IUPAC name is benzyl (2R,5S,6S)-3-ethylsulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,5S,6S)-3-ethylsulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID22812292
Molecular FormulaC19H25NO4S
Molecular Weight363.48 g/mol
Exact Mass363.15
IUPAC Namebenzyl (2R,5S,6S)-3-ethylsulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCCSC1C[C@H]2[C@@H](C(C)(C)O)C(=O)N2[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C19H25NO4S/c1-4-25-14-10-13-15(19(2,3)23)17(21)20(13)16(14)18(22)24-11-12-8-6-5-7-9-12/h5-9,13-16,23H,4,10-11H2,1-3H3/t13-,14?,15+,16-/m0/s1
InChIKeyXEWSJFSOGRORQA-NJWZKDKTSA-N
XLogP2.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,5S,6S)-3-ethylsulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzyl (2R,5S,6S)-3-ethylsulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 22812292) is benzyl (2R,5S,6S)-3-ethylsulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzyl (2R,5S,6S)-3-ethylsulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzyl (2R,5S,6S)-3-ethylsulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is CCSC1C[C@H]2[C@@H](C(C)(C)O)C(=O)N2[C@@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,5S,6S)-3-ethylsulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is XEWSJFSOGRORQA-NJWZKDKTSA-N. The full InChI is InChI=1S/C19H25NO4S/c1-4-25-14-10-13-15(19(2,3)23)17(21)20(13)16(14)18(22)24-11-12-8-6-5-7-9-12/h5-9,13-16,23H,4,10-11H2,1-3H3/t13-,14?,15+,16-/m0/s1.
What are the key properties of benzyl (2R,5S,6S)-3-ethylsulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzyl (2R,5S,6S)-3-ethylsulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 363.48 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,5S,6S)-3-ethylsulfanyl-6-(2-hydroxypropan-2-yl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 22812292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).