2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(3-fluoro-4-formamidophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C22H25FN2O7 — CID 58844322

IUPAC2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(3-fluoro-4-formamidophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(c3ccc(NC=O)c(F)c3)C[C@H]12
InChIInChI=1S/C22H25FN2O7/c1-11(27)17-16-8-13(12-5-6-15(24-9-26)14(23)7-12)18(25(16)19(17)28)20(29)31-10-32-21(30)22(2,3)4/h5-7,9,11,16-17,27H,8,10H2,1-4H3,(H,24,26)/t11-,16-,17-/m1/s1
InChIKeyJQHYJJCHYNBFFN-SSKCKEOISA-N
MW448.45 g/mol
LogP1.81
Rot. Bonds7

About 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(3-fluoro-4-formamidophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(3-fluoro-4-formamidophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 58844322) has the molecular formula C22H25FN2O7 and a molecular weight of 448.45 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(3-fluoro-4-formamidophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(3-fluoro-4-formamidophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID58844322
Molecular FormulaC22H25FN2O7
Molecular Weight448.45 g/mol
Exact Mass448.16
IUPAC Name2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(3-fluoro-4-formamidophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(c3ccc(NC=O)c(F)c3)C[C@H]12
InChIInChI=1S/C22H25FN2O7/c1-11(27)17-16-8-13(12-5-6-15(24-9-26)14(23)7-12)18(25(16)19(17)28)20(29)31-10-32-21(30)22(2,3)4/h5-7,9,11,16-17,27H,8,10H2,1-4H3,(H,24,26)/t11-,16-,17-/m1/s1
InChIKeyJQHYJJCHYNBFFN-SSKCKEOISA-N
XLogP1.81
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(3-fluoro-4-formamidophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(3-fluoro-4-formamidophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 58844322) is 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(3-fluoro-4-formamidophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(3-fluoro-4-formamidophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(3-fluoro-4-formamidophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(c3ccc(NC=O)c(F)c3)C[C@H]12.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(3-fluoro-4-formamidophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is JQHYJJCHYNBFFN-SSKCKEOISA-N. The full InChI is InChI=1S/C22H25FN2O7/c1-11(27)17-16-8-13(12-5-6-15(24-9-26)14(23)7-12)18(25(16)19(17)28)20(29)31-10-32-21(30)22(2,3)4/h5-7,9,11,16-17,27H,8,10H2,1-4H3,(H,24,26)/t11-,16-,17-/m1/s1.
What are the key properties of 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(3-fluoro-4-formamidophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(3-fluoro-4-formamidophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 448.45 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(3-fluoro-4-formamidophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 58844322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).