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

C15H15FN2O4 — CID 89364631

IUPAC(5R,6S)-3-(4-amino-3-fluorophenyl)-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(N)c(F)c3)C[C@H]12
InChIInChI=1S/C15H15FN2O4/c1-6(19)12-11-5-8(7-2-3-10(17)9(16)4-7)13(15(21)22)18(11)14(12)20/h2-4,6,11-12,19H,5,17H2,1H3,(H,21,22)/t6-,11-,12-/m1/s1
InChIKeyPDUMCHJGHNACCJ-JPWUCKPDSA-N
MW306.29 g/mol
LogP0.82
Rot. Bonds3

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

(5R,6S)-3-(4-amino-3-fluorophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 89364631) has the molecular formula C15H15FN2O4 and a molecular weight of 306.29 g/mol. Its IUPAC name is (5R,6S)-3-(4-amino-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-amino-3-fluorophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID89364631
Molecular FormulaC15H15FN2O4
Molecular Weight306.29 g/mol
Exact Mass306.10
IUPAC Name(5R,6S)-3-(4-amino-3-fluorophenyl)-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(N)c(F)c3)C[C@H]12
InChIInChI=1S/C15H15FN2O4/c1-6(19)12-11-5-8(7-2-3-10(17)9(16)4-7)13(15(21)22)18(11)14(12)20/h2-4,6,11-12,19H,5,17H2,1H3,(H,21,22)/t6-,11-,12-/m1/s1
InChIKeyPDUMCHJGHNACCJ-JPWUCKPDSA-N
XLogP0.82
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-(4-amino-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-amino-3-fluorophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 89364631) is (5R,6S)-3-(4-amino-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-amino-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-amino-3-fluorophenyl)-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(N)c(F)c3)C[C@H]12.
What is the InChIKey of (5R,6S)-3-(4-amino-3-fluorophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is PDUMCHJGHNACCJ-JPWUCKPDSA-N. The full InChI is InChI=1S/C15H15FN2O4/c1-6(19)12-11-5-8(7-2-3-10(17)9(16)4-7)13(15(21)22)18(11)14(12)20/h2-4,6,11-12,19H,5,17H2,1H3,(H,21,22)/t6-,11-,12-/m1/s1.
What are the key properties of (5R,6S)-3-(4-amino-3-fluorophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-3-(4-amino-3-fluorophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 306.29 g/mol, XLogP of 0.82, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-(4-amino-3-fluorophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 89364631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).