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

C23H23NO7 — CID 14996527

IUPACprop-2-enyl (5R,6S)-3-(4-formylphenyl)-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(C=O)cc3)C[C@H]12
InChIInChI=1S/C23H23NO7/c1-4-10-29-22(27)20-17(16-8-6-15(13-25)7-9-16)12-18-19(21(26)24(18)20)14(3)31-23(28)30-11-5-2/h4-9,13-14,18-19H,1-2,10-12H2,3H3/t14-,18-,19-/m1/s1
InChIKeyDUBWFRVHIZREKM-NIKGAXFTSA-N
MW425.44 g/mol
LogP2.90
Rot. Bonds9

About prop-2-enyl (5R,6S)-3-(4-formylphenyl)-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-formylphenyl)-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 14996527) has the molecular formula C23H23NO7 and a molecular weight of 425.44 g/mol. Its IUPAC name is prop-2-enyl (5R,6S)-3-(4-formylphenyl)-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-formylphenyl)-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID14996527
Molecular FormulaC23H23NO7
Molecular Weight425.44 g/mol
Exact Mass425.15
IUPAC Nameprop-2-enyl (5R,6S)-3-(4-formylphenyl)-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(C=O)cc3)C[C@H]12
InChIInChI=1S/C23H23NO7/c1-4-10-29-22(27)20-17(16-8-6-15(13-25)7-9-16)12-18-19(21(26)24(18)20)14(3)31-23(28)30-11-5-2/h4-9,13-14,18-19H,1-2,10-12H2,3H3/t14-,18-,19-/m1/s1
InChIKeyDUBWFRVHIZREKM-NIKGAXFTSA-N
XLogP2.90
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
[(2,2-dimethyl-propanoyl)oxy]methyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-{4-[(methylamino)carbonyl]phenyl}-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 9889658
[(2,2-Dimethylpropanoyl)oxy]methyl (5R,6S)-3-[3-(aminocarbonyl)phenyl]-7-oxo-6-{(1R)-1-[(trimethylsilyl)oxy]ethyl}-1-azabicyclo [3.2.0]-hept-2-ene-2-carboxylate
CID 11605795
(5R,6S)-3-[4-(dimethylcarbamoyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 11646311
[(2,2-dimethylpropanoyl)oxy]methyl (5R,6S)-3-[3-(aminocarbonyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 11654872
prop-2-enyl (5R,6S)-3-[3-(methylcarbamoyl)phenyl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 11676836
2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[4-(ethylcarbamoyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 11676926
prop-2-enyl (5R,6S)-3-(3-carbamoylphenyl)-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 11683633
prop-2-enyl (5R,6S)-3-[4-(ethylcarbamoyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 11689524
2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(4-carbamoylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 11697667
prop-2-enyl (5R,6S)-3-(4-carbamoylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 11703150

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5R,6S)-3-(4-formylphenyl)-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-formylphenyl)-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 14996527) is prop-2-enyl (5R,6S)-3-(4-formylphenyl)-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-formylphenyl)-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-formylphenyl)-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(C=O)cc3)C[C@H]12.
What is the InChIKey of prop-2-enyl (5R,6S)-3-(4-formylphenyl)-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is DUBWFRVHIZREKM-NIKGAXFTSA-N. The full InChI is InChI=1S/C23H23NO7/c1-4-10-29-22(27)20-17(16-8-6-15(13-25)7-9-16)12-18-19(21(26)24(18)20)14(3)31-23(28)30-11-5-2/h4-9,13-14,18-19H,1-2,10-12H2,3H3/t14-,18-,19-/m1/s1.
What are the key properties of prop-2-enyl (5R,6S)-3-(4-formylphenyl)-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-formylphenyl)-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 425.44 g/mol, XLogP of 2.90, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (5R,6S)-3-(4-formylphenyl)-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 14996527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).