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

C16H15FN2O5 — CID 58844365

IUPAC(5R,6S)-3-(3-fluoro-4-formamidophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc(NC=O)c(F)c3)C[C@H]12
InChIInChI=1S/C16H15FN2O5/c1-7(21)13-12-5-9(14(16(23)24)19(12)15(13)22)8-2-3-11(18-6-20)10(17)4-8/h2-4,6-7,12-13,21H,5H2,1H3,(H,18,20)(H,23,24)/t7-,12-,13-/m1/s1
InChIKeyIVHJVMCGNOJFFY-KEMBBXRSSA-N
MW334.30 g/mol
LogP0.80
Rot. Bonds5

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

(5R,6S)-3-(3-fluoro-4-formamidophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 58844365) has the molecular formula C16H15FN2O5 and a molecular weight of 334.30 g/mol. Its IUPAC name is (5R,6S)-3-(3-fluoro-4-formamidophenyl)-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-fluoro-4-formamidophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID58844365
Molecular FormulaC16H15FN2O5
Molecular Weight334.30 g/mol
Exact Mass334.10
IUPAC Name(5R,6S)-3-(3-fluoro-4-formamidophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc(NC=O)c(F)c3)C[C@H]12
InChIInChI=1S/C16H15FN2O5/c1-7(21)13-12-5-9(14(16(23)24)19(12)15(13)22)8-2-3-11(18-6-20)10(17)4-8/h2-4,6-7,12-13,21H,5H2,1H3,(H,18,20)(H,23,24)/t7-,12-,13-/m1/s1
InChIKeyIVHJVMCGNOJFFY-KEMBBXRSSA-N
XLogP0.80
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-(3-fluoro-4-formamidophenyl)-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-fluoro-4-formamidophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 58844365) is (5R,6S)-3-(3-fluoro-4-formamidophenyl)-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-fluoro-4-formamidophenyl)-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-fluoro-4-formamidophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc(NC=O)c(F)c3)C[C@H]12.
What is the InChIKey of (5R,6S)-3-(3-fluoro-4-formamidophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is IVHJVMCGNOJFFY-KEMBBXRSSA-N. The full InChI is InChI=1S/C16H15FN2O5/c1-7(21)13-12-5-9(14(16(23)24)19(12)15(13)22)8-2-3-11(18-6-20)10(17)4-8/h2-4,6-7,12-13,21H,5H2,1H3,(H,18,20)(H,23,24)/t7-,12-,13-/m1/s1.
What are the key properties of (5R,6S)-3-(3-fluoro-4-formamidophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-3-(3-fluoro-4-formamidophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 334.30 g/mol, XLogP of 0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-(3-fluoro-4-formamidophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 58844365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).