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

C18H26N2O5 — CID 67791552

IUPACprop-2-enyl (2S)-2-[(E)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CCC[C@H]1/C=C(\C)C(=O)C[C@H]1NC(=O)[C@@H]1[C@@H](C)O
InChIInChI=1S/C18H26N2O5/c1-4-8-25-18(24)20-7-5-6-13(20)9-11(2)15(22)10-14-16(12(3)21)17(23)19-14/h4,9,12-14,16,21H,1,5-8,10H2,2-3H3,(H,19,23)/b11-9+/t12-,13+,14-,16-/m1/s1
InChIKeyLNQYJTSUPZHNFJ-OZOYKYIKSA-N
MW350.42 g/mol
LogP1.17
Rot. Bonds7

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

prop-2-enyl (2S)-2-[(E)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 67791552) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is prop-2-enyl (2S)-2-[(E)-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)-2-[(E)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate
PubChem CID67791552
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Nameprop-2-enyl (2S)-2-[(E)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CCC[C@H]1/C=C(\C)C(=O)C[C@H]1NC(=O)[C@@H]1[C@@H](C)O
InChIInChI=1S/C18H26N2O5/c1-4-8-25-18(24)20-7-5-6-13(20)9-11(2)15(22)10-14-16(12(3)21)17(23)19-14/h4,9,12-14,16,21H,1,5-8,10H2,2-3H3,(H,19,23)/b11-9+/t12-,13+,14-,16-/m1/s1
InChIKeyLNQYJTSUPZHNFJ-OZOYKYIKSA-N
XLogP1.17
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.17
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)-2-[(E)-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)-2-[(E)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate (CID 67791552) is prop-2-enyl (2S)-2-[(E)-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)-2-[(E)-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)-2-[(E)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate is C=CCOC(=O)N1CCC[C@H]1/C=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)-2-[(E)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate?
The InChIKey is LNQYJTSUPZHNFJ-OZOYKYIKSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-4-8-25-18(24)20-7-5-6-13(20)9-11(2)15(22)10-14-16(12(3)21)17(23)19-14/h4,9,12-14,16,21H,1,5-8,10H2,2-3H3,(H,19,23)/b11-9+/t12-,13+,14-,16-/m1/s1.
What are the key properties of prop-2-enyl (2S)-2-[(E)-4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate?
prop-2-enyl (2S)-2-[(E)-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 350.42 g/mol, XLogP of 1.17, 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)-2-[(E)-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 67791552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).