prop-2-enyl (2S)-4-fluoro-2-[4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate

C18H25FN2O5 — CID 57194661

IUPACprop-2-enyl (2S)-4-fluoro-2-[4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CC(F)C[C@H]1C=C(C)C(=O)C[C@H]1NC(=O)[C@@H]1[C@@H](C)O
InChIInChI=1S/C18H25FN2O5/c1-4-5-26-18(25)21-9-12(19)7-13(21)6-10(2)15(23)8-14-16(11(3)22)17(24)20-14/h4,6,11-14,16,22H,1,5,7-9H2,2-3H3,(H,20,24)/t11-,12?,13-,14-,16-/m1/s1
InChIKeyLUTXJUACTVOPOD-YMIMNMGWSA-N
MW368.41 g/mol
LogP1.12
Rot. Bonds7

About prop-2-enyl (2S)-4-fluoro-2-[4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate

prop-2-enyl (2S)-4-fluoro-2-[4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 57194661) has the molecular formula C18H25FN2O5 and a molecular weight of 368.41 g/mol. Its IUPAC name is prop-2-enyl (2S)-4-fluoro-2-[4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-4-fluoro-2-[4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate
PubChem CID57194661
Molecular FormulaC18H25FN2O5
Molecular Weight368.41 g/mol
Exact Mass368.17
IUPAC Nameprop-2-enyl (2S)-4-fluoro-2-[4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CC(F)C[C@H]1C=C(C)C(=O)C[C@H]1NC(=O)[C@@H]1[C@@H](C)O
InChIInChI=1S/C18H25FN2O5/c1-4-5-26-18(25)21-9-12(19)7-13(21)6-10(2)15(23)8-14-16(11(3)22)17(24)20-14/h4,6,11-14,16,22H,1,5,7-9H2,2-3H3,(H,20,24)/t11-,12?,13-,14-,16-/m1/s1
InChIKeyLUTXJUACTVOPOD-YMIMNMGWSA-N
XLogP1.12
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-4-fluoro-2-[4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2S)-4-fluoro-2-[4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate (CID 57194661) is prop-2-enyl (2S)-4-fluoro-2-[4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2S)-4-fluoro-2-[4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2S)-4-fluoro-2-[4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate is C=CCOC(=O)N1CC(F)C[C@H]1C=C(C)C(=O)C[C@H]1NC(=O)[C@@H]1[C@@H](C)O.
What is the InChIKey of prop-2-enyl (2S)-4-fluoro-2-[4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate?
The InChIKey is LUTXJUACTVOPOD-YMIMNMGWSA-N. The full InChI is InChI=1S/C18H25FN2O5/c1-4-5-26-18(25)21-9-12(19)7-13(21)6-10(2)15(23)8-14-16(11(3)22)17(24)20-14/h4,6,11-14,16,22H,1,5,7-9H2,2-3H3,(H,20,24)/t11-,12?,13-,14-,16-/m1/s1.
What are the key properties of prop-2-enyl (2S)-4-fluoro-2-[4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate?
prop-2-enyl (2S)-4-fluoro-2-[4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate has a molecular weight of 368.41 g/mol, XLogP of 1.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-4-fluoro-2-[4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 57194661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).