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

C21H35FN2O5Si — CID 15117270

IUPACprop-2-enyl (2S)-2-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-4-fluoropyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CC(F)C[C@H]1C(=O)C[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H35FN2O5Si/c1-8-9-28-20(27)24-12-14(22)10-16(24)17(25)11-15-18(19(26)23-15)13(2)29-30(6,7)21(3,4)5/h8,13-16,18H,1,9-12H2,2-7H3,(H,23,26)/t13-,14?,15-,16+,18-/m1/s1
InChIKeyMIMLMGWQKABXED-RNIUXLFRSA-N
MW442.60 g/mol
LogP3.21
Rot. Bonds8

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

prop-2-enyl (2S)-2-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 15117270) has the molecular formula C21H35FN2O5Si and a molecular weight of 442.60 g/mol. Its IUPAC name is prop-2-enyl (2S)-2-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-2-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID15117270
Molecular FormulaC21H35FN2O5Si
Molecular Weight442.60 g/mol
Exact Mass442.23
IUPAC Nameprop-2-enyl (2S)-2-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-4-fluoropyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1CC(F)C[C@H]1C(=O)C[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H35FN2O5Si/c1-8-9-28-20(27)24-12-14(22)10-16(24)17(25)11-15-18(19(26)23-15)13(2)29-30(6,7)21(3,4)5/h8,13-16,18H,1,9-12H2,2-7H3,(H,23,26)/t13-,14?,15-,16+,18-/m1/s1
InChIKeyMIMLMGWQKABXED-RNIUXLFRSA-N
XLogP3.21
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-2-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2S)-2-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-4-fluoropyrrolidine-1-carboxylate (CID 15117270) is prop-2-enyl (2S)-2-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2S)-2-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2S)-2-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-4-fluoropyrrolidine-1-carboxylate is C=CCOC(=O)N1CC(F)C[C@H]1C(=O)C[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 (2S)-2-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is MIMLMGWQKABXED-RNIUXLFRSA-N. The full InChI is InChI=1S/C21H35FN2O5Si/c1-8-9-28-20(27)24-12-14(22)10-16(24)17(25)11-15-18(19(26)23-15)13(2)29-30(6,7)21(3,4)5/h8,13-16,18H,1,9-12H2,2-7H3,(H,23,26)/t13-,14?,15-,16+,18-/m1/s1.
What are the key properties of prop-2-enyl (2S)-2-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-4-fluoropyrrolidine-1-carboxylate?
prop-2-enyl (2S)-2-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 442.60 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-2-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 15117270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).