[(1R)-1-[(2R,3S)-2-[(1S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxocyclohexyl]-4-oxoazetidin-3-yl]ethyl] prop-2-enyl carbonate

C23H39NO6Si — CID 57297599

IUPAC[(1R)-1-[(2R,3S)-2-[(1S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxocyclohexyl]-4-oxoazetidin-3-yl]ethyl] prop-2-enyl carbonate
SMILESC=CCOC(=O)O[C@H](C)[C@H]1C(=O)N[C@@H]1[C@@H]1CCCC(CCO[Si](C)(C)C(C)(C)C)C1=O
InChIInChI=1S/C23H39NO6Si/c1-8-13-28-22(27)30-15(2)18-19(24-21(18)26)17-11-9-10-16(20(17)25)12-14-29-31(6,7)23(3,4)5/h8,15-19H,1,9-14H2,2-7H3,(H,24,26)/t15-,16?,17+,18-,19-/m1/s1
InChIKeyNAHYXHHYXIUXBB-MGHBKMGSSA-N
MW453.65 g/mol
LogP4.23
Rot. Bonds9

About [(1R)-1-[(2R,3S)-2-[(1S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxocyclohexyl]-4-oxoazetidin-3-yl]ethyl] prop-2-enyl carbonate

[(1R)-1-[(2R,3S)-2-[(1S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxocyclohexyl]-4-oxoazetidin-3-yl]ethyl] prop-2-enyl carbonate (PubChem CID 57297599) has the molecular formula C23H39NO6Si and a molecular weight of 453.65 g/mol. Its IUPAC name is [(1R)-1-[(2R,3S)-2-[(1S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxocyclohexyl]-4-oxoazetidin-3-yl]ethyl] prop-2-enyl carbonate.

Molecular Properties

Compound Name[(1R)-1-[(2R,3S)-2-[(1S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxocyclohexyl]-4-oxoazetidin-3-yl]ethyl] prop-2-enyl carbonate
PubChem CID57297599
Molecular FormulaC23H39NO6Si
Molecular Weight453.65 g/mol
Exact Mass453.25
IUPAC Name[(1R)-1-[(2R,3S)-2-[(1S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxocyclohexyl]-4-oxoazetidin-3-yl]ethyl] prop-2-enyl carbonate
SMILESC=CCOC(=O)O[C@H](C)[C@H]1C(=O)N[C@@H]1[C@@H]1CCCC(CCO[Si](C)(C)C(C)(C)C)C1=O
InChIInChI=1S/C23H39NO6Si/c1-8-13-28-22(27)30-15(2)18-19(24-21(18)26)17-11-9-10-16(20(17)25)12-14-29-31(6,7)23(3,4)5/h8,15-19H,1,9-14H2,2-7H3,(H,24,26)/t15-,16?,17+,18-,19-/m1/s1
InChIKeyNAHYXHHYXIUXBB-MGHBKMGSSA-N
XLogP4.23
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.65
LogP ≤ 54.23
H-Bond Donors ≤ 51
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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Related Compounds

prop-2-enyl (3S)-3-[[(1S,3R)-3-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-oxocyclohexyl]methylsulfanyl]pyrrolidine-1-carboxylate
CID 10530106
(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1R,3R)-3-methoxy-2-oxocyclohexyl]azetidin-2-one
CID 100993255
2,6-bis[4-[tert-butyl(dimethyl)silyl]oxybutyl]cyclohexan-1-one
CID 10928807
benzyl [(1R)-1-[(3S,4S)-2-oxo-4-[(1S)-2-oxocyclohexyl]azetidin-3-yl]ethyl] carbonate
CID 177466679
ethyl (6S)-6-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]cyclohexene-1-carboxylate
CID 10959899
prop-2-enyl 3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]pyrrolidine-1-carboxylate
CID 15117203
prop-2-enyl (2S,4R)-4-[3-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-oxopropyl]-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
CID 54186439
bis(prop-2-enyl) 4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]pyrazolidine-1,2-dicarboxylate
CID 15117310
prop-2-enyl (1S,5R,8aS,8bR)-1-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5-propan-2-yloxy-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 67690028
methyl 4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-oxothiane-2-carboxylate
CID 139700390
prop-2-enyl (2R)-2-[4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate
CID 57140621
1-[2-[4-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-3-oxooxan-2-yl]-4-oxoazetidin-3-yl]ethyl prop-2-enyl carbonate
CID 19379298

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(2R,3S)-2-[(1S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxocyclohexyl]-4-oxoazetidin-3-yl]ethyl] prop-2-enyl carbonate?
The IUPAC name of [(1R)-1-[(2R,3S)-2-[(1S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxocyclohexyl]-4-oxoazetidin-3-yl]ethyl] prop-2-enyl carbonate (CID 57297599) is [(1R)-1-[(2R,3S)-2-[(1S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxocyclohexyl]-4-oxoazetidin-3-yl]ethyl] prop-2-enyl carbonate.
What is the SMILES notation for [(1R)-1-[(2R,3S)-2-[(1S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxocyclohexyl]-4-oxoazetidin-3-yl]ethyl] prop-2-enyl carbonate?
The canonical SMILES for [(1R)-1-[(2R,3S)-2-[(1S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxocyclohexyl]-4-oxoazetidin-3-yl]ethyl] prop-2-enyl carbonate is C=CCOC(=O)O[C@H](C)[C@H]1C(=O)N[C@@H]1[C@@H]1CCCC(CCO[Si](C)(C)C(C)(C)C)C1=O.
What is the InChIKey of [(1R)-1-[(2R,3S)-2-[(1S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxocyclohexyl]-4-oxoazetidin-3-yl]ethyl] prop-2-enyl carbonate?
The InChIKey is NAHYXHHYXIUXBB-MGHBKMGSSA-N. The full InChI is InChI=1S/C23H39NO6Si/c1-8-13-28-22(27)30-15(2)18-19(24-21(18)26)17-11-9-10-16(20(17)25)12-14-29-31(6,7)23(3,4)5/h8,15-19H,1,9-14H2,2-7H3,(H,24,26)/t15-,16?,17+,18-,19-/m1/s1.
What are the key properties of [(1R)-1-[(2R,3S)-2-[(1S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxocyclohexyl]-4-oxoazetidin-3-yl]ethyl] prop-2-enyl carbonate?
[(1R)-1-[(2R,3S)-2-[(1S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxocyclohexyl]-4-oxoazetidin-3-yl]ethyl] prop-2-enyl carbonate has a molecular weight of 453.65 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(2R,3S)-2-[(1S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxocyclohexyl]-4-oxoazetidin-3-yl]ethyl] prop-2-enyl carbonate is sourced from PubChem (CID 57297599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).