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

C16H16FNO4 — CID 71199118

IUPAC(5R,6S)-3-(3-fluoro-4-methylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCc1ccc(C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)cc1F
InChIInChI=1S/C16H16FNO4/c1-7-3-4-9(5-11(7)17)10-6-12-13(8(2)19)15(20)18(12)14(10)16(21)22/h3-5,8,12-13,19H,6H2,1-2H3,(H,21,22)/t8-,12-,13-/m1/s1
InChIKeyGOUGKHBOCASXIO-BZHVJNSISA-N
MW305.31 g/mol
LogP1.54
Rot. Bonds3

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

(5R,6S)-3-(3-fluoro-4-methylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 71199118) has the molecular formula C16H16FNO4 and a molecular weight of 305.31 g/mol. Its IUPAC name is (5R,6S)-3-(3-fluoro-4-methylphenyl)-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-methylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID71199118
Molecular FormulaC16H16FNO4
Molecular Weight305.31 g/mol
Exact Mass305.11
IUPAC Name(5R,6S)-3-(3-fluoro-4-methylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCc1ccc(C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)cc1F
InChIInChI=1S/C16H16FNO4/c1-7-3-4-9(5-11(7)17)10-6-12-13(8(2)19)15(20)18(12)14(10)16(21)22/h3-5,8,12-13,19H,6H2,1-2H3,(H,21,22)/t8-,12-,13-/m1/s1
InChIKeyGOUGKHBOCASXIO-BZHVJNSISA-N
XLogP1.54
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-(3-fluoro-4-methylphenyl)-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-methylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 71199118) is (5R,6S)-3-(3-fluoro-4-methylphenyl)-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-methylphenyl)-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-methylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is 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-(3-fluoro-4-methylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is GOUGKHBOCASXIO-BZHVJNSISA-N. The full InChI is InChI=1S/C16H16FNO4/c1-7-3-4-9(5-11(7)17)10-6-12-13(8(2)19)15(20)18(12)14(10)16(21)22/h3-5,8,12-13,19H,6H2,1-2H3,(H,21,22)/t8-,12-,13-/m1/s1.
What are the key properties of (5R,6S)-3-(3-fluoro-4-methylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-3-(3-fluoro-4-methylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 305.31 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-(3-fluoro-4-methylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 71199118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).