prop-2-enyl (4S,5R,6S)-4-methyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-3-(sulfanylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C18H23NO6S — CID 164848391

IUPACprop-2-enyl (4S,5R,6S)-4-methyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-3-(sulfanylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCC=C)=C(CS)[C@H](C)[C@H]12
InChIInChI=1S/C18H23NO6S/c1-5-7-23-17(21)15-12(9-26)10(3)14-13(16(20)19(14)15)11(4)25-18(22)24-8-6-2/h5-6,10-11,13-14,26H,1-2,7-9H2,3-4H3/t10-,11+,13+,14+/m0/s1
InChIKeyXYSOIZZGLRKETD-OIMNJJJWSA-N
MW381.45 g/mol
LogP2.10
Rot. Bonds8

About prop-2-enyl (4S,5R,6S)-4-methyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-3-(sulfanylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl (4S,5R,6S)-4-methyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-3-(sulfanylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 164848391) has the molecular formula C18H23NO6S and a molecular weight of 381.45 g/mol. Its IUPAC name is prop-2-enyl (4S,5R,6S)-4-methyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-3-(sulfanylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (4S,5R,6S)-4-methyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-3-(sulfanylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID164848391
Molecular FormulaC18H23NO6S
Molecular Weight381.45 g/mol
Exact Mass381.12
IUPAC Nameprop-2-enyl (4S,5R,6S)-4-methyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-3-(sulfanylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCC=C)=C(CS)[C@H](C)[C@H]12
InChIInChI=1S/C18H23NO6S/c1-5-7-23-17(21)15-12(9-26)10(3)14-13(16(20)19(14)15)11(4)25-18(22)24-8-6-2/h5-6,10-11,13-14,26H,1-2,7-9H2,3-4H3/t10-,11+,13+,14+/m0/s1
InChIKeyXYSOIZZGLRKETD-OIMNJJJWSA-N
XLogP2.10
TPSA82.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl (4S,5R,6S)-3-ethyl-4-methyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;triphenylphosphane
CID 91559486
prop-2-enyl (4R,5S,6S)-4-methyl-3-[(3S,5S)-5-[(E)-2-(1-methylimidazol-2-yl)ethenyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 139617239
prop-2-enyl (4R,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-7-oxo-3-trimethylsilyloxy-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 10456599
(4R,5S,6S)-3-[(3S,5S)-5-[(Z)-3-amino-3-oxoprop-1-enyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67794229
prop-2-enyl (4S)-3-[[5-[2-[4-(3-azidopropyl)-1,4-dimethylpiperazine-1,4-diium-1-yl]ethyl]-2H-benzo[cd]indol-1-yl]methyl]-4-methyl-7-oxo-6-(1-prop-2-enoxycarbonyloxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 59968874
prop-2-enyl (5R,6S)-3-ethoxy-7-oxo-6-[1-(2,2,2-trichloroethoxycarbonyloxy)ethyl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 56638212
prop-2-enyl (4R,5S,6S)-3-[(3S,5R)-5-[[1-(3-hydroxypropyl)pyrazol-4-yl]methyl]-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 57204697
prop-2-enyl (1S,2S,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]-8,11-dithia-5-azatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylate
CID 15238387
prop-2-enyl 3-[(3,3-dioxo-3λ6-thia-2-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl)methyl]-4-methyl-7-oxo-6-[(2R)-3-oxohex-5-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 59963087
prop-2-enyl 3-diphenylphosphoryloxy-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 139711521
prop-2-enyl (1R,2S,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-8-thia-5-azatricyclo[5.3.0.02,5]dec-6-ene-6-carboxylate
CID 15238330
prop-2-enyl (1S,8aS,8bR)-1-[(1R)-1-hydroxyethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 15238339

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (4S,5R,6S)-4-methyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-3-(sulfanylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of prop-2-enyl (4S,5R,6S)-4-methyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-3-(sulfanylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 164848391) is prop-2-enyl (4S,5R,6S)-4-methyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-3-(sulfanylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for prop-2-enyl (4S,5R,6S)-4-methyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-3-(sulfanylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for prop-2-enyl (4S,5R,6S)-4-methyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-3-(sulfanylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCC=C)=C(CS)[C@H](C)[C@H]12.
What is the InChIKey of prop-2-enyl (4S,5R,6S)-4-methyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-3-(sulfanylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is XYSOIZZGLRKETD-OIMNJJJWSA-N. The full InChI is InChI=1S/C18H23NO6S/c1-5-7-23-17(21)15-12(9-26)10(3)14-13(16(20)19(14)15)11(4)25-18(22)24-8-6-2/h5-6,10-11,13-14,26H,1-2,7-9H2,3-4H3/t10-,11+,13+,14+/m0/s1.
What are the key properties of prop-2-enyl (4S,5R,6S)-4-methyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-3-(sulfanylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
prop-2-enyl (4S,5R,6S)-4-methyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-3-(sulfanylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 381.45 g/mol, XLogP of 2.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (4S,5R,6S)-4-methyl-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-3-(sulfanylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 164848391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).