prop-2-enyl (5R,6S)-3-[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-carboxylate

C23H29FN2O6 — CID 86743911

IUPACprop-2-enyl (5R,6S)-3-[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-carboxylate
SMILESC=CCOC(=O)C1=C(C(C)=C[C@@H]2CC(F)CN2C(=O)OCC=C)C[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
InChIInChI=1S/C23H29FN2O6/c1-5-7-31-22(29)20-17(11-18-19(14(4)27)21(28)26(18)20)13(3)9-16-10-15(24)12-25(16)23(30)32-8-6-2/h5-6,9,14-16,18-19,27H,1-2,7-8,10-12H2,3-4H3/t14-,15?,16-,18-,19-/m1/s1
InChIKeyIDKDSVKWUWYGOQ-BCTHNOCOSA-N
MW448.49 g/mol
LogP2.26
Rot. Bonds8

About prop-2-enyl (5R,6S)-3-[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-carboxylate

prop-2-enyl (5R,6S)-3-[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-carboxylate (PubChem CID 86743911) has the molecular formula C23H29FN2O6 and a molecular weight of 448.49 g/mol. Its IUPAC name is prop-2-enyl (5R,6S)-3-[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-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (5R,6S)-3-[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-carboxylate
PubChem CID86743911
Molecular FormulaC23H29FN2O6
Molecular Weight448.49 g/mol
Exact Mass448.20
IUPAC Nameprop-2-enyl (5R,6S)-3-[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-carboxylate
SMILESC=CCOC(=O)C1=C(C(C)=C[C@@H]2CC(F)CN2C(=O)OCC=C)C[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
InChIInChI=1S/C23H29FN2O6/c1-5-7-31-22(29)20-17(11-18-19(14(4)27)21(28)26(18)20)13(3)9-16-10-15(24)12-25(16)23(30)32-8-6-2/h5-6,9,14-16,18-19,27H,1-2,7-8,10-12H2,3-4H3/t14-,15?,16-,18-,19-/m1/s1
InChIKeyIDKDSVKWUWYGOQ-BCTHNOCOSA-N
XLogP2.26
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5R,6S)-3-[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-carboxylate?
The IUPAC name of prop-2-enyl (5R,6S)-3-[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-carboxylate (CID 86743911) is prop-2-enyl (5R,6S)-3-[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-carboxylate.
What is the SMILES notation for prop-2-enyl (5R,6S)-3-[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-carboxylate?
The canonical SMILES for prop-2-enyl (5R,6S)-3-[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-carboxylate is C=CCOC(=O)C1=C(C(C)=C[C@@H]2CC(F)CN2C(=O)OCC=C)C[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12.
What is the InChIKey of prop-2-enyl (5R,6S)-3-[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-carboxylate?
The InChIKey is IDKDSVKWUWYGOQ-BCTHNOCOSA-N. The full InChI is InChI=1S/C23H29FN2O6/c1-5-7-31-22(29)20-17(11-18-19(14(4)27)21(28)26(18)20)13(3)9-16-10-15(24)12-25(16)23(30)32-8-6-2/h5-6,9,14-16,18-19,27H,1-2,7-8,10-12H2,3-4H3/t14-,15?,16-,18-,19-/m1/s1.
What are the key properties of prop-2-enyl (5R,6S)-3-[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-carboxylate?
prop-2-enyl (5R,6S)-3-[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-carboxylate has a molecular weight of 448.49 g/mol, XLogP of 2.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (5R,6S)-3-[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-carboxylate is sourced from PubChem (CID 86743911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).