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

C15H15NO4 — CID 73355880

IUPAC(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccccc3)C[C@H]12
InChIInChI=1S/C15H15NO4/c1-8(17)12-11-7-10(9-5-3-2-4-6-9)13(15(19)20)16(11)14(12)18/h2-6,8,11-12,17H,7H2,1H3,(H,19,20)/t8-,11-,12-/m1/s1
InChIKeyUDNQNSCWAZCBAB-GGZOMVNGSA-N
MW273.29 g/mol
LogP1.09
Rot. Bonds3

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

(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 73355880) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID73355880
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccccc3)C[C@H]12
InChIInChI=1S/C15H15NO4/c1-8(17)12-11-7-10(9-5-3-2-4-6-9)13(15(19)20)16(11)14(12)18/h2-6,8,11-12,17H,7H2,1H3,(H,19,20)/t8-,11-,12-/m1/s1
InChIKeyUDNQNSCWAZCBAB-GGZOMVNGSA-N
XLogP1.09
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 73355880) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-phenyl-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(c3ccccc3)C[C@H]12.
What is the InChIKey of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is UDNQNSCWAZCBAB-GGZOMVNGSA-N. The full InChI is InChI=1S/C15H15NO4/c1-8(17)12-11-7-10(9-5-3-2-4-6-9)13(15(19)20)16(11)14(12)18/h2-6,8,11-12,17H,7H2,1H3,(H,19,20)/t8-,11-,12-/m1/s1.
What are the key properties of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 273.29 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-phenyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 73355880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).