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

C20H25FN2O6 — CID 67792607

IUPAC(5R,6S)-3-[(E)-1-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]prop-1-en-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC=CCOC(=O)N1CC(F)C[C@H]1/C=C(\C)C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1
InChIInChI=1S/C20H25FN2O6/c1-4-5-29-20(28)22-9-12(21)7-13(22)6-10(2)14-8-15-16(11(3)24)18(25)23(15)17(14)19(26)27/h4,6,11-13,15-16,24H,1,5,7-9H2,2-3H3,(H,26,27)/b10-6+/t11-,12?,13-,15-,16-/m1/s1
InChIKeyRUVIYKLVFITNRT-KADCGSKRSA-N
MW408.43 g/mol
LogP1.62
Rot. Bonds6

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

(5R,6S)-3-[(E)-1-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]prop-1-en-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 67792607) has the molecular formula C20H25FN2O6 and a molecular weight of 408.43 g/mol. Its IUPAC name is (5R,6S)-3-[(E)-1-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]prop-1-en-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-3-[(E)-1-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]prop-1-en-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID67792607
Molecular FormulaC20H25FN2O6
Molecular Weight408.43 g/mol
Exact Mass408.17
IUPAC Name(5R,6S)-3-[(E)-1-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]prop-1-en-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC=CCOC(=O)N1CC(F)C[C@H]1/C=C(\C)C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1
InChIInChI=1S/C20H25FN2O6/c1-4-5-29-20(28)22-9-12(21)7-13(22)6-10(2)14-8-15-16(11(3)24)18(25)23(15)17(14)19(26)27/h4,6,11-13,15-16,24H,1,5,7-9H2,2-3H3,(H,26,27)/b10-6+/t11-,12?,13-,15-,16-/m1/s1
InChIKeyRUVIYKLVFITNRT-KADCGSKRSA-N
XLogP1.62
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5R,6S)-3-[(E)-1-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]prop-1-en-2-yl]-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-[(E)-1-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]prop-1-en-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-3-[(E)-1-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]prop-1-en-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 67792607) is (5R,6S)-3-[(E)-1-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]prop-1-en-2-yl]-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-[(E)-1-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]prop-1-en-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-3-[(E)-1-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]prop-1-en-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C=CCOC(=O)N1CC(F)C[C@H]1/C=C(\C)C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1.
What is the InChIKey of (5R,6S)-3-[(E)-1-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]prop-1-en-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is RUVIYKLVFITNRT-KADCGSKRSA-N. The full InChI is InChI=1S/C20H25FN2O6/c1-4-5-29-20(28)22-9-12(21)7-13(22)6-10(2)14-8-15-16(11(3)24)18(25)23(15)17(14)19(26)27/h4,6,11-13,15-16,24H,1,5,7-9H2,2-3H3,(H,26,27)/b10-6+/t11-,12?,13-,15-,16-/m1/s1.
What are the key properties of (5R,6S)-3-[(E)-1-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]prop-1-en-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-3-[(E)-1-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]prop-1-en-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 408.43 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-[(E)-1-[(2S)-4-fluoro-1-prop-2-enoxycarbonylpyrrolidin-2-yl]prop-1-en-2-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 67792607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).