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

C26H44N2O5SSi — CID 10530106

IUPACprop-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
SMILESC=CCOC(=O)N1CC[C@H](SC[C@H]2CCC[C@H]([C@H]3NC(=O)[C@@H]3[C@@H](C)O[Si](C)(C)C(C)(C)C)C2=O)C1
InChIInChI=1S/C26H44N2O5SSi/c1-8-14-32-25(31)28-13-12-19(15-28)34-16-18-10-9-11-20(23(18)29)22-21(24(30)27-22)17(2)33-35(6,7)26(3,4)5/h8,17-22H,1,9-16H2,2-7H3,(H,27,30)/t17-,18-,19+,20-,21-,22-/m1/s1
InChIKeyRLTLFBQIGSWYGD-VMQUQCCTSA-N
MW524.80 g/mol
LogP4.63
Rot. Bonds9

About 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

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 (PubChem CID 10530106) has the molecular formula C26H44N2O5SSi and a molecular weight of 524.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameprop-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
PubChem CID10530106
Molecular FormulaC26H44N2O5SSi
Molecular Weight524.80 g/mol
Exact Mass524.27
IUPAC Nameprop-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
SMILESC=CCOC(=O)N1CC[C@H](SC[C@H]2CCC[C@H]([C@H]3NC(=O)[C@@H]3[C@@H](C)O[Si](C)(C)C(C)(C)C)C2=O)C1
InChIInChI=1S/C26H44N2O5SSi/c1-8-14-32-25(31)28-13-12-19(15-28)34-16-18-10-9-11-20(23(18)29)22-21(24(30)27-22)17(2)33-35(6,7)26(3,4)5/h8,17-22H,1,9-16H2,2-7H3,(H,27,30)/t17-,18-,19+,20-,21-,22-/m1/s1
InChIKeyRLTLFBQIGSWYGD-VMQUQCCTSA-N
XLogP4.63
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.80
LogP ≤ 54.63
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 (1S,5S,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5-[[(3S)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanylmethyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 10817456
prop-2-enyl (1S,5R,8aS,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5-[[(3S)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]sulfanylmethyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 10722366
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
[(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
prop-2-enyl (1S,5S,8aR,8bR)-1-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-5-[[(3S)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]methylsulfanyl]-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 139791855
(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1R,3R)-3-methoxy-2-oxocyclohexyl]azetidin-2-one
CID 100993255
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
1-O-tert-butyl 4-O-prop-2-enyl 4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-oxopiperidine-1,4-dicarboxylate
CID 139783691
prop-2-enyl (2R)-4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-2-methylpyrrolidine-1-carboxylate
CID 15117266
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
prop-2-enyl 3-[4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]-2-methyl-3-oxobut-1-enyl]pyrrolidine-1-carboxylate
CID 67791650
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOC(=O)N1CC[C@H](SC[C@H]2CCC[C@H]([C@H]3NC(=O)[C@@H]3[C@@H](C)O[Si](C)(C)C(C)(C)C)C2=O)C1.
What is the InChIKey of 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?
The InChIKey is RLTLFBQIGSWYGD-VMQUQCCTSA-N. The full InChI is InChI=1S/C26H44N2O5SSi/c1-8-14-32-25(31)28-13-12-19(15-28)34-16-18-10-9-11-20(23(18)29)22-21(24(30)27-22)17(2)33-35(6,7)26(3,4)5/h8,17-22H,1,9-16H2,2-7H3,(H,27,30)/t17-,18-,19+,20-,21-,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 524.80 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10530106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).