benzyl (3-tert-butylsulfinyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl) carbonate

C18H21NO5S — CID 70516091

IUPACbenzyl (3-tert-butylsulfinyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl) carbonate
SMILESCC(C)(C)S(=O)C1=C(OC(=O)OCc2ccccc2)N2C(=O)CC2C1
InChIInChI=1S/C18H21NO5S/c1-18(2,3)25(22)14-9-13-10-15(20)19(13)16(14)24-17(21)23-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3
InChIKeyXLEOIURRJRBMIX-UHFFFAOYSA-N
MW363.44 g/mol
LogP3.06
Rot. Bonds4

About benzyl (3-tert-butylsulfinyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl) carbonate

benzyl (3-tert-butylsulfinyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl) carbonate (PubChem CID 70516091) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is benzyl (3-tert-butylsulfinyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl) carbonate.

Molecular Properties

Compound Namebenzyl (3-tert-butylsulfinyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl) carbonate
PubChem CID70516091
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Namebenzyl (3-tert-butylsulfinyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl) carbonate
SMILESCC(C)(C)S(=O)C1=C(OC(=O)OCc2ccccc2)N2C(=O)CC2C1
InChIInChI=1S/C18H21NO5S/c1-18(2,3)25(22)14-9-13-10-15(20)19(13)16(14)24-17(21)23-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3
InChIKeyXLEOIURRJRBMIX-UHFFFAOYSA-N
XLogP3.06
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

[3-(benzenesulfinyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl] benzyl carbonate
CID 70521129
benzyl [(5R)-3-(2-hydroxyethenyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]hept-2-en-2-yl] carbonate
CID 67036081
benzyl (5S)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 22821436
benzyl phenylmethoxycarbonyl carbonate
CID 3649378
benzyl 3-tert-butylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 20526355
benzyl 3-(2-methylphenyl)sulfonyloxy-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 131712683
bis(phenylmethoxycarbonyl) 1,2,3,4-tetrahydronaphthalene-1,4-dicarboxylate
CID 134590867
(2R)-2-tert-butyl-3-methyl-4-oxo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 68861934
phenylmethoxycarbonyl acetate
CID 88811715
4-oxo-1-phenylmethoxycarbonylazetidine-2-carboxylic acid
CID 71382493
benzyl 3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]azetidine-1-carboxylate
CID 156785659
2-O-benzyl 1-O-tert-butyl (2S)-4-hydroxy-3-oxopyrrolidine-1,2-dicarboxylate
CID 91507065

Frequently Asked Questions

What is the IUPAC name of benzyl (3-tert-butylsulfinyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl) carbonate?
The IUPAC name of benzyl (3-tert-butylsulfinyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl) carbonate (CID 70516091) is benzyl (3-tert-butylsulfinyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl) carbonate.
What is the SMILES notation for benzyl (3-tert-butylsulfinyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl) carbonate?
The canonical SMILES for benzyl (3-tert-butylsulfinyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl) carbonate is CC(C)(C)S(=O)C1=C(OC(=O)OCc2ccccc2)N2C(=O)CC2C1.
What is the InChIKey of benzyl (3-tert-butylsulfinyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl) carbonate?
The InChIKey is XLEOIURRJRBMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-18(2,3)25(22)14-9-13-10-15(20)19(13)16(14)24-17(21)23-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3.
What are the key properties of benzyl (3-tert-butylsulfinyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl) carbonate?
benzyl (3-tert-butylsulfinyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl) carbonate has a molecular weight of 363.44 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3-tert-butylsulfinyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-yl) carbonate is sourced from PubChem (CID 70516091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).