prop-2-enyl 2-[4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate

C20H30N2O6 — CID 57285650

IUPACprop-2-enyl 2-[4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C(C=C(C)C(=O)C[C@H]2NC(=O)[C@@H]2[C@@H](C)O)CCC1COC
InChIInChI=1S/C20H30N2O6/c1-5-8-28-20(26)22-14(6-7-15(22)11-27-4)9-12(2)17(24)10-16-18(13(3)23)19(25)21-16/h5,9,13-16,18,23H,1,6-8,10-11H2,2-4H3,(H,21,25)/t13-,14?,15?,16-,18-/m1/s1
InChIKeyDEYPFCWDBWXNPH-BJQCOLKSSA-N
MW394.47 g/mol
LogP1.19
Rot. Bonds9

About prop-2-enyl 2-[4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate

prop-2-enyl 2-[4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 57285650) has the molecular formula C20H30N2O6 and a molecular weight of 394.47 g/mol. Its IUPAC name is prop-2-enyl 2-[4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-[4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate
PubChem CID57285650
Molecular FormulaC20H30N2O6
Molecular Weight394.47 g/mol
Exact Mass394.21
IUPAC Nameprop-2-enyl 2-[4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C(C=C(C)C(=O)C[C@H]2NC(=O)[C@@H]2[C@@H](C)O)CCC1COC
InChIInChI=1S/C20H30N2O6/c1-5-8-28-20(26)22-14(6-7-15(22)11-27-4)9-12(2)17(24)10-16-18(13(3)23)19(25)21-16/h5,9,13-16,18,23H,1,6-8,10-11H2,2-4H3,(H,21,25)/t13-,14?,15?,16-,18-/m1/s1
InChIKeyDEYPFCWDBWXNPH-BJQCOLKSSA-N
XLogP1.19
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl 2-[4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate (CID 57285650) is prop-2-enyl 2-[4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl 2-[4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl 2-[4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate is C=CCOC(=O)N1C(C=C(C)C(=O)C[C@H]2NC(=O)[C@@H]2[C@@H](C)O)CCC1COC.
What is the InChIKey of prop-2-enyl 2-[4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is DEYPFCWDBWXNPH-BJQCOLKSSA-N. The full InChI is InChI=1S/C20H30N2O6/c1-5-8-28-20(26)22-14(6-7-15(22)11-27-4)9-12(2)17(24)10-16-18(13(3)23)19(25)21-16/h5,9,13-16,18,23H,1,6-8,10-11H2,2-4H3,(H,21,25)/t13-,14?,15?,16-,18-/m1/s1.
What are the key properties of prop-2-enyl 2-[4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate?
prop-2-enyl 2-[4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 394.47 g/mol, XLogP of 1.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[4-[(2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]-5-(methoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 57285650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).