prop-2-enyl (4R)-4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-6-fluoro-3-oxohexanoate

C20H34FNO5Si — CID 67943167

IUPACprop-2-enyl (4R)-4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-6-fluoro-3-oxohexanoate
SMILESC=CCOC(=O)CC(=O)[C@H](CCF)[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H34FNO5Si/c1-8-11-26-16(24)12-15(23)14(9-10-21)18-17(19(25)22-18)13(2)27-28(6,7)20(3,4)5/h8,13-14,17-18H,1,9-12H2,2-7H3,(H,22,25)/t13-,14+,17-,18-/m1/s1
InChIKeyBRHYLBFKJNECGP-LTCOOKNTSA-N
MW415.58 g/mol
LogP3.18
Rot. Bonds11

About prop-2-enyl (4R)-4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-6-fluoro-3-oxohexanoate

prop-2-enyl (4R)-4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-6-fluoro-3-oxohexanoate (PubChem CID 67943167) has the molecular formula C20H34FNO5Si and a molecular weight of 415.58 g/mol. Its IUPAC name is prop-2-enyl (4R)-4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-6-fluoro-3-oxohexanoate.

Molecular Properties

Compound Nameprop-2-enyl (4R)-4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-6-fluoro-3-oxohexanoate
PubChem CID67943167
Molecular FormulaC20H34FNO5Si
Molecular Weight415.58 g/mol
Exact Mass415.22
IUPAC Nameprop-2-enyl (4R)-4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-6-fluoro-3-oxohexanoate
SMILESC=CCOC(=O)CC(=O)[C@H](CCF)[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H34FNO5Si/c1-8-11-26-16(24)12-15(23)14(9-10-21)18-17(19(25)22-18)13(2)27-28(6,7)20(3,4)5/h8,13-14,17-18H,1,9-12H2,2-7H3,(H,22,25)/t13-,14+,17-,18-/m1/s1
InChIKeyBRHYLBFKJNECGP-LTCOOKNTSA-N
XLogP3.18
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 (4R)-4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-6-fluoro-3-oxohexanoate?
The IUPAC name of prop-2-enyl (4R)-4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-6-fluoro-3-oxohexanoate (CID 67943167) is prop-2-enyl (4R)-4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-6-fluoro-3-oxohexanoate.
What is the SMILES notation for prop-2-enyl (4R)-4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-6-fluoro-3-oxohexanoate?
The canonical SMILES for prop-2-enyl (4R)-4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-6-fluoro-3-oxohexanoate is C=CCOC(=O)CC(=O)[C@H](CCF)[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of prop-2-enyl (4R)-4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-6-fluoro-3-oxohexanoate?
The InChIKey is BRHYLBFKJNECGP-LTCOOKNTSA-N. The full InChI is InChI=1S/C20H34FNO5Si/c1-8-11-26-16(24)12-15(23)14(9-10-21)18-17(19(25)22-18)13(2)27-28(6,7)20(3,4)5/h8,13-14,17-18H,1,9-12H2,2-7H3,(H,22,25)/t13-,14+,17-,18-/m1/s1.
What are the key properties of prop-2-enyl (4R)-4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-6-fluoro-3-oxohexanoate?
prop-2-enyl (4R)-4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-6-fluoro-3-oxohexanoate has a molecular weight of 415.58 g/mol, XLogP of 3.18, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (4R)-4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-6-fluoro-3-oxohexanoate is sourced from PubChem (CID 67943167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).