[3-(benzenesulfinyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] benzyl carbonate

C22H21NO6S — CID 70521129

IUPAC[3-(benzenesulfinyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] benzyl carbonate
SMILESCC(O)C1C(=O)N2C(OC(=O)OCc3ccccc3)=C(S(=O)c3ccccc3)CC12
InChIInChI=1S/C22H21NO6S/c1-14(24)19-17-12-18(30(27)16-10-6-3-7-11-16)21(23(17)20(19)25)29-22(26)28-13-15-8-4-2-5-9-15/h2-11,14,17,19,24H,12-13H2,1H3
InChIKeyCLVOVIISROFVHG-UHFFFAOYSA-N
MW427.48 g/mol
LogP2.93
Rot. Bonds6

About [3-(benzenesulfinyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] benzyl carbonate

[3-(benzenesulfinyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] benzyl carbonate (PubChem CID 70521129) has the molecular formula C22H21NO6S and a molecular weight of 427.48 g/mol. Its IUPAC name is [3-(benzenesulfinyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] benzyl carbonate.

Molecular Properties

Compound Name[3-(benzenesulfinyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] benzyl carbonate
PubChem CID70521129
Molecular FormulaC22H21NO6S
Molecular Weight427.48 g/mol
Exact Mass427.11
IUPAC Name[3-(benzenesulfinyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] benzyl carbonate
SMILESCC(O)C1C(=O)N2C(OC(=O)OCc3ccccc3)=C(S(=O)c3ccccc3)CC12
InChIInChI=1S/C22H21NO6S/c1-14(24)19-17-12-18(30(27)16-10-6-3-7-11-16)21(23(17)20(19)25)29-22(26)28-13-15-8-4-2-5-9-15/h2-11,14,17,19,24H,12-13H2,1H3
InChIKeyCLVOVIISROFVHG-UHFFFAOYSA-N
XLogP2.93
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-(benzenesulfinyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] benzyl carbonate with MolForge

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Related Compounds

benzyl (3-tert-butylsulfinyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl) carbonate
CID 70516091
(3-oxo-1H-2-benzofuran-1-yl) 3-(benzenesulfinyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 20526352
benzyl 3-[2-(dimethylamino)ethylsulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 15614706
benzyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 139645813
benzyl (2S,5S,6S)-6-(1-hydroxyethyl)-7-oxo-3-phenylsulfanyl-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70515283
3-(aminomethoxymethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54543764
benzyl [(5R)-3-(2-hydroxyethenyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-en-2-yl] carbonate
CID 67036081
benzyl (1S,5S,8aS,8bR)-1-[(1R)-1-hydroxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 10894009
benzyl 3-hydroxybutyl carbonate
CID 15121666
(4-nitrophenyl)methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(5-methyl-1-phenylpyrazol-3-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10696349
benzyl phenylmethoxycarbonyl carbonate
CID 3649378
(5R,6S)-6-[(1S)-1-hydroxyethyl]-3-[2-[(4-nitrophenyl)methoxy]-2-oxoethyl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70452427

Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfinyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] benzyl carbonate?
The IUPAC name of [3-(benzenesulfinyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] benzyl carbonate (CID 70521129) is [3-(benzenesulfinyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] benzyl carbonate.
What is the SMILES notation for [3-(benzenesulfinyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] benzyl carbonate?
The canonical SMILES for [3-(benzenesulfinyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] benzyl carbonate is CC(O)C1C(=O)N2C(OC(=O)OCc3ccccc3)=C(S(=O)c3ccccc3)CC12.
What is the InChIKey of [3-(benzenesulfinyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] benzyl carbonate?
The InChIKey is CLVOVIISROFVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6S/c1-14(24)19-17-12-18(30(27)16-10-6-3-7-11-16)21(23(17)20(19)25)29-22(26)28-13-15-8-4-2-5-9-15/h2-11,14,17,19,24H,12-13H2,1H3.
What are the key properties of [3-(benzenesulfinyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] benzyl carbonate?
[3-(benzenesulfinyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] benzyl carbonate has a molecular weight of 427.48 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenesulfinyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] benzyl carbonate is sourced from PubChem (CID 70521129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).