prop-2-enyl (2S)-4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate

C22H38N2O6Si — CID 15117259

IUPACprop-2-enyl (2S)-4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CC(C(=O)C[C@H]2NC(=O)[C@@H]2[C@@H](C)O[Si](C)(C)C(C)(C)C)C[C@H]1CO
InChIInChI=1S/C22H38N2O6Si/c1-8-9-29-21(28)24-12-15(10-16(24)13-25)18(26)11-17-19(20(27)23-17)14(2)30-31(6,7)22(3,4)5/h8,14-17,19,25H,1,9-13H2,2-7H3,(H,23,27)/t14-,15?,16+,17-,19-/m1/s1
InChIKeyHTTBHMDKPVVJBL-IRMFEDLASA-N
MW454.64 g/mol
LogP2.48
Rot. Bonds9

About prop-2-enyl (2S)-4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate

prop-2-enyl (2S)-4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 15117259) has the molecular formula C22H38N2O6Si and a molecular weight of 454.64 g/mol. Its IUPAC name is prop-2-enyl (2S)-4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID15117259
Molecular FormulaC22H38N2O6Si
Molecular Weight454.64 g/mol
Exact Mass454.25
IUPAC Nameprop-2-enyl (2S)-4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CC(C(=O)C[C@H]2NC(=O)[C@@H]2[C@@H](C)O[Si](C)(C)C(C)(C)C)C[C@H]1CO
InChIInChI=1S/C22H38N2O6Si/c1-8-9-29-21(28)24-12-15(10-16(24)13-25)18(26)11-17-19(20(27)23-17)14(2)30-31(6,7)22(3,4)5/h8,14-17,19,25H,1,9-13H2,2-7H3,(H,23,27)/t14-,15?,16+,17-,19-/m1/s1
InChIKeyHTTBHMDKPVVJBL-IRMFEDLASA-N
XLogP2.48
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.64
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2S)-4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 15117259) is prop-2-enyl (2S)-4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2S)-4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2S)-4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate is C=CCOC(=O)N1CC(C(=O)C[C@H]2NC(=O)[C@@H]2[C@@H](C)O[Si](C)(C)C(C)(C)C)C[C@H]1CO.
What is the InChIKey of prop-2-enyl (2S)-4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is HTTBHMDKPVVJBL-IRMFEDLASA-N. The full InChI is InChI=1S/C22H38N2O6Si/c1-8-9-29-21(28)24-12-15(10-16(24)13-25)18(26)11-17-19(20(27)23-17)14(2)30-31(6,7)22(3,4)5/h8,14-17,19,25H,1,9-13H2,2-7H3,(H,23,27)/t14-,15?,16+,17-,19-/m1/s1.
What are the key properties of prop-2-enyl (2S)-4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
prop-2-enyl (2S)-4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 454.64 g/mol, XLogP of 2.48, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-2-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 15117259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).