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

C18H19FN2O6 — CID 58844398

IUPAC(5R,6S)-3-[3-fluoro-4-(methylcarbamoyloxymethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCNC(=O)OCc1ccc(C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)cc1F
InChIInChI=1S/C18H19FN2O6/c1-8(22)14-13-6-11(15(17(24)25)21(13)16(14)23)9-3-4-10(12(19)5-9)7-27-18(26)20-2/h3-5,8,13-14,22H,6-7H2,1-2H3,(H,20,26)(H,24,25)/t8-,13-,14-/m1/s1
InChIKeyJJDJWMDOHJOUAS-GFWSLJDESA-N
MW378.36 g/mol
LogP1.09
Rot. Bonds5

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

(5R,6S)-3-[3-fluoro-4-(methylcarbamoyloxymethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 58844398) has the molecular formula C18H19FN2O6 and a molecular weight of 378.36 g/mol. Its IUPAC name is (5R,6S)-3-[3-fluoro-4-(methylcarbamoyloxymethyl)phenyl]-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-(methylcarbamoyloxymethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID58844398
Molecular FormulaC18H19FN2O6
Molecular Weight378.36 g/mol
Exact Mass378.12
IUPAC Name(5R,6S)-3-[3-fluoro-4-(methylcarbamoyloxymethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCNC(=O)OCc1ccc(C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)cc1F
InChIInChI=1S/C18H19FN2O6/c1-8(22)14-13-6-11(15(17(24)25)21(13)16(14)23)9-3-4-10(12(19)5-9)7-27-18(26)20-2/h3-5,8,13-14,22H,6-7H2,1-2H3,(H,20,26)(H,24,25)/t8-,13-,14-/m1/s1
InChIKeyJJDJWMDOHJOUAS-GFWSLJDESA-N
XLogP1.09
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-[3-fluoro-4-(methylcarbamoyloxymethyl)phenyl]-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-(methylcarbamoyloxymethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 58844398) is (5R,6S)-3-[3-fluoro-4-(methylcarbamoyloxymethyl)phenyl]-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-(methylcarbamoyloxymethyl)phenyl]-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-(methylcarbamoyloxymethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CNC(=O)OCc1ccc(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-(methylcarbamoyloxymethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is JJDJWMDOHJOUAS-GFWSLJDESA-N. The full InChI is InChI=1S/C18H19FN2O6/c1-8(22)14-13-6-11(15(17(24)25)21(13)16(14)23)9-3-4-10(12(19)5-9)7-27-18(26)20-2/h3-5,8,13-14,22H,6-7H2,1-2H3,(H,20,26)(H,24,25)/t8-,13-,14-/m1/s1.
What are the key properties of (5R,6S)-3-[3-fluoro-4-(methylcarbamoyloxymethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-3-[3-fluoro-4-(methylcarbamoyloxymethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 378.36 g/mol, XLogP of 1.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-[3-fluoro-4-(methylcarbamoyloxymethyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 58844398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).