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

C17H24N2O5 — CID 56994321

IUPACprop-2-enyl (2S)-2-[4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxobut-1-enyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CCC[C@H]1C=CC(=O)C[C@H]1NC(=O)[C@@H]1[C@@H](C)O
InChIInChI=1S/C17H24N2O5/c1-3-9-24-17(23)19-8-4-5-12(19)6-7-13(21)10-14-15(11(2)20)16(22)18-14/h3,6-7,11-12,14-15,20H,1,4-5,8-10H2,2H3,(H,18,22)/t11-,12+,14-,15-/m1/s1
InChIKeyKKNMAWZRZWVANE-AYRXBEOTSA-N
MW336.39 g/mol
LogP0.78
Rot. Bonds7

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

prop-2-enyl (2S)-2-[4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxobut-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 56994321) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is prop-2-enyl (2S)-2-[4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxobut-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-2-[4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxobut-1-enyl]pyrrolidine-1-carboxylate
PubChem CID56994321
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Nameprop-2-enyl (2S)-2-[4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxobut-1-enyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CCC[C@H]1C=CC(=O)C[C@H]1NC(=O)[C@@H]1[C@@H](C)O
InChIInChI=1S/C17H24N2O5/c1-3-9-24-17(23)19-8-4-5-12(19)6-7-13(21)10-14-15(11(2)20)16(22)18-14/h3,6-7,11-12,14-15,20H,1,4-5,8-10H2,2H3,(H,18,22)/t11-,12+,14-,15-/m1/s1
InChIKeyKKNMAWZRZWVANE-AYRXBEOTSA-N
XLogP0.78
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 50.78
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-[4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxobut-1-enyl]pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2S)-2-[4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxobut-1-enyl]pyrrolidine-1-carboxylate (CID 56994321) is prop-2-enyl (2S)-2-[4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxobut-1-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2S)-2-[4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxobut-1-enyl]pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2S)-2-[4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxobut-1-enyl]pyrrolidine-1-carboxylate is C=CCOC(=O)N1CCC[C@H]1C=CC(=O)C[C@H]1NC(=O)[C@@H]1[C@@H](C)O.
What is the InChIKey of prop-2-enyl (2S)-2-[4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxobut-1-enyl]pyrrolidine-1-carboxylate?
The InChIKey is KKNMAWZRZWVANE-AYRXBEOTSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-3-9-24-17(23)19-8-4-5-12(19)6-7-13(21)10-14-15(11(2)20)16(22)18-14/h3,6-7,11-12,14-15,20H,1,4-5,8-10H2,2H3,(H,18,22)/t11-,12+,14-,15-/m1/s1.
What are the key properties of prop-2-enyl (2S)-2-[4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxobut-1-enyl]pyrrolidine-1-carboxylate?
prop-2-enyl (2S)-2-[4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxobut-1-enyl]pyrrolidine-1-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 0.78, 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-[4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-3-oxobut-1-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 56994321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).