(5R,6S)-3-(3-acetamido-4-fluorophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C17H17FN2O5 — CID 58844225

IUPAC(5R,6S)-3-(3-acetamido-4-fluorophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(=O)Nc1cc(C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)ccc1F
InChIInChI=1S/C17H17FN2O5/c1-7(21)14-13-6-10(15(17(24)25)20(13)16(14)23)9-3-4-11(18)12(5-9)19-8(2)22/h3-5,7,13-14,21H,6H2,1-2H3,(H,19,22)(H,24,25)/t7-,13-,14-/m1/s1
InChIKeyIFLRRQMDUPAIKJ-HGDANNRKSA-N
MW348.33 g/mol
LogP1.19
Rot. Bonds4

About (5R,6S)-3-(3-acetamido-4-fluorophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-3-(3-acetamido-4-fluorophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 58844225) has the molecular formula C17H17FN2O5 and a molecular weight of 348.33 g/mol. Its IUPAC name is (5R,6S)-3-(3-acetamido-4-fluorophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-3-(3-acetamido-4-fluorophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID58844225
Molecular FormulaC17H17FN2O5
Molecular Weight348.33 g/mol
Exact Mass348.11
IUPAC Name(5R,6S)-3-(3-acetamido-4-fluorophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(=O)Nc1cc(C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)ccc1F
InChIInChI=1S/C17H17FN2O5/c1-7(21)14-13-6-10(15(17(24)25)20(13)16(14)23)9-3-4-11(18)12(5-9)19-8(2)22/h3-5,7,13-14,21H,6H2,1-2H3,(H,19,22)(H,24,25)/t7-,13-,14-/m1/s1
InChIKeyIFLRRQMDUPAIKJ-HGDANNRKSA-N
XLogP1.19
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-(3-acetamido-4-fluorophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-3-(3-acetamido-4-fluorophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 58844225) is (5R,6S)-3-(3-acetamido-4-fluorophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-3-(3-acetamido-4-fluorophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-3-(3-acetamido-4-fluorophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(=O)Nc1cc(C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)ccc1F.
What is the InChIKey of (5R,6S)-3-(3-acetamido-4-fluorophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is IFLRRQMDUPAIKJ-HGDANNRKSA-N. The full InChI is InChI=1S/C17H17FN2O5/c1-7(21)14-13-6-10(15(17(24)25)20(13)16(14)23)9-3-4-11(18)12(5-9)19-8(2)22/h3-5,7,13-14,21H,6H2,1-2H3,(H,19,22)(H,24,25)/t7-,13-,14-/m1/s1.
What are the key properties of (5R,6S)-3-(3-acetamido-4-fluorophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-3-(3-acetamido-4-fluorophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 348.33 g/mol, XLogP of 1.19, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-(3-acetamido-4-fluorophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 58844225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).