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

C17H18FN3O5 — CID 15985177

IUPAC(5R,6S)-3-[3-fluoro-4-(methylcarbamoylamino)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCNC(=O)Nc1ccc(C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)cc1F
InChIInChI=1S/C17H18FN3O5/c1-7(22)13-12-6-9(14(16(24)25)21(12)15(13)23)8-3-4-11(10(18)5-8)20-17(26)19-2/h3-5,7,12-13,22H,6H2,1-2H3,(H,24,25)(H2,19,20,26)/t7-,12-,13-/m1/s1
InChIKeyACYMNTOERXQOKA-KEMBBXRSSA-N
MW363.35 g/mol
LogP0.98
Rot. Bonds4

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

(5R,6S)-3-[3-fluoro-4-(methylcarbamoylamino)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 15985177) has the molecular formula C17H18FN3O5 and a molecular weight of 363.35 g/mol. Its IUPAC name is (5R,6S)-3-[3-fluoro-4-(methylcarbamoylamino)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-(methylcarbamoylamino)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID15985177
Molecular FormulaC17H18FN3O5
Molecular Weight363.35 g/mol
Exact Mass363.12
IUPAC Name(5R,6S)-3-[3-fluoro-4-(methylcarbamoylamino)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCNC(=O)Nc1ccc(C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)cc1F
InChIInChI=1S/C17H18FN3O5/c1-7(22)13-12-6-9(14(16(24)25)21(12)15(13)23)8-3-4-11(10(18)5-8)20-17(26)19-2/h3-5,7,12-13,22H,6H2,1-2H3,(H,24,25)(H2,19,20,26)/t7-,12-,13-/m1/s1
InChIKeyACYMNTOERXQOKA-KEMBBXRSSA-N
XLogP0.98
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (5R,6S)-3-[3-fluoro-4-(methylcarbamoylamino)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-(methylcarbamoylamino)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-(methylcarbamoylamino)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 15985177) is (5R,6S)-3-[3-fluoro-4-(methylcarbamoylamino)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-(methylcarbamoylamino)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-(methylcarbamoylamino)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CNC(=O)Nc1ccc(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-(methylcarbamoylamino)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is ACYMNTOERXQOKA-KEMBBXRSSA-N. The full InChI is InChI=1S/C17H18FN3O5/c1-7(22)13-12-6-9(14(16(24)25)21(12)15(13)23)8-3-4-11(10(18)5-8)20-17(26)19-2/h3-5,7,12-13,22H,6H2,1-2H3,(H,24,25)(H2,19,20,26)/t7-,12-,13-/m1/s1.
What are the key properties of (5R,6S)-3-[3-fluoro-4-(methylcarbamoylamino)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-3-[3-fluoro-4-(methylcarbamoylamino)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 363.35 g/mol, XLogP of 0.98, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-[3-fluoro-4-(methylcarbamoylamino)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 15985177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).