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

C17H16FNO4 — CID 89364621

IUPAC(5R,6S)-3-(4-ethenyl-3-fluorophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC=Cc1ccc(C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)cc1F
InChIInChI=1S/C17H16FNO4/c1-3-9-4-5-10(6-12(9)18)11-7-13-14(8(2)20)16(21)19(13)15(11)17(22)23/h3-6,8,13-14,20H,1,7H2,2H3,(H,22,23)/t8-,13-,14-/m1/s1
InChIKeyITGXLMPSNIKARN-GFWSLJDESA-N
MW317.32 g/mol
LogP1.88
Rot. Bonds4

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

(5R,6S)-3-(4-ethenyl-3-fluorophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 89364621) has the molecular formula C17H16FNO4 and a molecular weight of 317.32 g/mol. Its IUPAC name is (5R,6S)-3-(4-ethenyl-3-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-(4-ethenyl-3-fluorophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID89364621
Molecular FormulaC17H16FNO4
Molecular Weight317.32 g/mol
Exact Mass317.11
IUPAC Name(5R,6S)-3-(4-ethenyl-3-fluorophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC=Cc1ccc(C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)cc1F
InChIInChI=1S/C17H16FNO4/c1-3-9-4-5-10(6-12(9)18)11-7-13-14(8(2)20)16(21)19(13)15(11)17(22)23/h3-6,8,13-14,20H,1,7H2,2H3,(H,22,23)/t8-,13-,14-/m1/s1
InChIKeyITGXLMPSNIKARN-GFWSLJDESA-N
XLogP1.88
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-(4-ethenyl-3-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-(4-ethenyl-3-fluorophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 89364621) is (5R,6S)-3-(4-ethenyl-3-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-(4-ethenyl-3-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-(4-ethenyl-3-fluorophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C=Cc1ccc(C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)cc1F.
What is the InChIKey of (5R,6S)-3-(4-ethenyl-3-fluorophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is ITGXLMPSNIKARN-GFWSLJDESA-N. The full InChI is InChI=1S/C17H16FNO4/c1-3-9-4-5-10(6-12(9)18)11-7-13-14(8(2)20)16(21)19(13)15(11)17(22)23/h3-6,8,13-14,20H,1,7H2,2H3,(H,22,23)/t8-,13-,14-/m1/s1.
What are the key properties of (5R,6S)-3-(4-ethenyl-3-fluorophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-3-(4-ethenyl-3-fluorophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 317.32 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-(4-ethenyl-3-fluorophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 89364621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).