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

C37H40NO6P — CID 91559486

IUPACprop-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
SMILESC=CCOC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCC=C)=C(CC)[C@H](C)[C@H]12.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H25NO6.C18H15P/c1-6-9-24-18(22)16-13(8-3)11(4)15-14(17(21)20(15)16)12(5)26-19(23)25-10-7-2;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h6-7,11-12,14-15H,1-2,8-10H2,3-5H3;1-15H/t11-,12+,14+,15+;/m0./s1
InChIKeyCFAIXKOWOMRDTQ-BIIORWRXSA-N
MW625.70 g/mol
LogP6.03
Rot. Bonds11

About 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

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 (PubChem CID 91559486) has the molecular formula C37H40NO6P and a molecular weight of 625.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameprop-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
PubChem CID91559486
Molecular FormulaC37H40NO6P
Molecular Weight625.70 g/mol
Exact Mass625.26
IUPAC Nameprop-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
SMILESC=CCOC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCC=C)=C(CC)[C@H](C)[C@H]12.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C19H25NO6.C18H15P/c1-6-9-24-18(22)16-13(8-3)11(4)15-14(17(21)20(15)16)12(5)26-19(23)25-10-7-2;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h6-7,11-12,14-15H,1-2,8-10H2,3-5H3;1-15H/t11-,12+,14+,15+;/m0./s1
InChIKeyCFAIXKOWOMRDTQ-BIIORWRXSA-N
XLogP6.03
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.70
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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 (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 (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 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 (4S)-3-[(7-ethyl-9-oxofluoren-4-yl)oxymethyl]-4-methyl-7-oxo-6-(1-oxo-1-prop-2-enylperoxypropan-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 59965549
diphenoxyphosphoryl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-prop-2-enyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 57155509
(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 (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
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 (5R,6R)-3-benzylsulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70430704
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCC=C)=C(CC)[C@H](C)[C@H]12.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 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?
The InChIKey is CFAIXKOWOMRDTQ-BIIORWRXSA-N. The full InChI is InChI=1S/C19H25NO6.C18H15P/c1-6-9-24-18(22)16-13(8-3)11(4)15-14(17(21)20(15)16)12(5)26-19(23)25-10-7-2;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h6-7,11-12,14-15H,1-2,8-10H2,3-5H3;1-15H/t11-,12+,14+,15+;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 625.70 g/mol, XLogP of 6.03, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91559486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).