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

C15H14FNO4 — CID 15986105

IUPAC(5R,6S)-3-(4-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(F)cc3)C[C@H]12
InChIInChI=1S/C15H14FNO4/c1-7(18)12-11-6-10(8-2-4-9(16)5-3-8)13(15(20)21)17(11)14(12)19/h2-5,7,11-12,18H,6H2,1H3,(H,20,21)/t7-,11-,12-/m1/s1
InChIKeyULMCJMYSDSPWNU-NZXMKCKXSA-N
MW291.28 g/mol
LogP1.23
Rot. Bonds3

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

(5R,6S)-3-(4-fluorophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 15986105) has the molecular formula C15H14FNO4 and a molecular weight of 291.28 g/mol. Its IUPAC name is (5R,6S)-3-(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-(4-fluorophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID15986105
Molecular FormulaC15H14FNO4
Molecular Weight291.28 g/mol
Exact Mass291.09
IUPAC Name(5R,6S)-3-(4-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(F)cc3)C[C@H]12
InChIInChI=1S/C15H14FNO4/c1-7(18)12-11-6-10(8-2-4-9(16)5-3-8)13(15(20)21)17(11)14(12)19/h2-5,7,11-12,18H,6H2,1H3,(H,20,21)/t7-,11-,12-/m1/s1
InChIKeyULMCJMYSDSPWNU-NZXMKCKXSA-N
XLogP1.23
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 51.23
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-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-fluorophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 15986105) is (5R,6S)-3-(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-(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-(4-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(F)cc3)C[C@H]12.
What is the InChIKey of (5R,6S)-3-(4-fluorophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is ULMCJMYSDSPWNU-NZXMKCKXSA-N. The full InChI is InChI=1S/C15H14FNO4/c1-7(18)12-11-6-10(8-2-4-9(16)5-3-8)13(15(20)21)17(11)14(12)19/h2-5,7,11-12,18H,6H2,1H3,(H,20,21)/t7-,11-,12-/m1/s1.
What are the key properties of (5R,6S)-3-(4-fluorophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-3-(4-fluorophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 291.28 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-(4-fluorophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 15986105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).