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

C23H24INO6 — CID 14996516

IUPACprop-2-enyl (5R,6S)-3-[4-(iodomethyl)phenyl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-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(c3ccc(CI)cc3)C[C@H]12
InChIInChI=1S/C23H24INO6/c1-4-10-29-22(27)20-17(16-8-6-15(13-24)7-9-16)12-18-19(21(26)25(18)20)14(3)31-23(28)30-11-5-2/h4-9,14,18-19H,1-2,10-13H2,3H3/t14-,18-,19-/m1/s1
InChIKeySUQNMGIPEBZONB-NIKGAXFTSA-N
MW537.35 g/mol
LogP4.02
Rot. Bonds9

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

prop-2-enyl (5R,6S)-3-[4-(iodomethyl)phenyl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 14996516) has the molecular formula C23H24INO6 and a molecular weight of 537.35 g/mol. Its IUPAC name is prop-2-enyl (5R,6S)-3-[4-(iodomethyl)phenyl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (5R,6S)-3-[4-(iodomethyl)phenyl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID14996516
Molecular FormulaC23H24INO6
Molecular Weight537.35 g/mol
Exact Mass537.06
IUPAC Nameprop-2-enyl (5R,6S)-3-[4-(iodomethyl)phenyl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-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(c3ccc(CI)cc3)C[C@H]12
InChIInChI=1S/C23H24INO6/c1-4-10-29-22(27)20-17(16-8-6-15(13-24)7-9-16)12-18-19(21(26)25(18)20)14(3)31-23(28)30-11-5-2/h4-9,14,18-19H,1-2,10-13H2,3H3/t14-,18-,19-/m1/s1
InChIKeySUQNMGIPEBZONB-NIKGAXFTSA-N
XLogP4.02
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.35
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

potassium (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 73354310
potassium (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 73355879
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(4-methylmorpholin-4-ium-4-yl)methyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 44309653
2-(Biaryl)carbapenems
CID 443582
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14759712
2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-fluoro-4-[2-(methylamino)-2-oxoethyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58844339
(5R,6S)-3-(3-fluoro-4-methylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 71199118
(5R,6S)-3-(4-ethenyl-3-fluorophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 89364621
prop-2-enyl (5S,6S)-4,4-difluoro-7-oxo-3-phenyl-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23242618
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(hydroxymethyl)phenyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 73349824
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 73354311
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 73355880

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5R,6S)-3-[4-(iodomethyl)phenyl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of prop-2-enyl (5R,6S)-3-[4-(iodomethyl)phenyl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 14996516) is prop-2-enyl (5R,6S)-3-[4-(iodomethyl)phenyl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for prop-2-enyl (5R,6S)-3-[4-(iodomethyl)phenyl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for prop-2-enyl (5R,6S)-3-[4-(iodomethyl)phenyl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-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(c3ccc(CI)cc3)C[C@H]12.
What is the InChIKey of prop-2-enyl (5R,6S)-3-[4-(iodomethyl)phenyl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is SUQNMGIPEBZONB-NIKGAXFTSA-N. The full InChI is InChI=1S/C23H24INO6/c1-4-10-29-22(27)20-17(16-8-6-15(13-24)7-9-16)12-18-19(21(26)25(18)20)14(3)31-23(28)30-11-5-2/h4-9,14,18-19H,1-2,10-13H2,3H3/t14-,18-,19-/m1/s1.
What are the key properties of prop-2-enyl (5R,6S)-3-[4-(iodomethyl)phenyl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
prop-2-enyl (5R,6S)-3-[4-(iodomethyl)phenyl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 537.35 g/mol, XLogP of 4.02, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (5R,6S)-3-[4-(iodomethyl)phenyl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 14996516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).