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

C29H44N2O8Si — CID 67791650

IUPACprop-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
SMILESC=CCOC(=O)C(=O)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1CC(=O)C(C)=CC1CCN(C(=O)OCC=C)C1
InChIInChI=1S/C29H44N2O8Si/c1-10-14-37-27(35)26(34)31-22(24(25(31)33)20(4)39-40(8,9)29(5,6)7)17-23(32)19(3)16-21-12-13-30(18-21)28(36)38-15-11-2/h10-11,16,20-22,24H,1-2,12-15,17-18H2,3-9H3/t20-,21?,22-,24-/m1/s1
InChIKeyMPKYWNGUYHUAMU-CMLWYQDPSA-N
MW576.76 g/mol
LogP4.03
Rot. Bonds11

About 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

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 (PubChem CID 67791650) has the molecular formula C29H44N2O8Si and a molecular weight of 576.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameprop-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
PubChem CID67791650
Molecular FormulaC29H44N2O8Si
Molecular Weight576.76 g/mol
Exact Mass576.29
IUPAC Nameprop-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
SMILESC=CCOC(=O)C(=O)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1CC(=O)C(C)=CC1CCN(C(=O)OCC=C)C1
InChIInChI=1S/C29H44N2O8Si/c1-10-14-37-27(35)26(34)31-22(24(25(31)33)20(4)39-40(8,9)29(5,6)7)17-23(32)19(3)16-21-12-13-30(18-21)28(36)38-15-11-2/h10-11,16,20-22,24H,1-2,12-15,17-18H2,3-9H3/t20-,21?,22-,24-/m1/s1
InChIKeyMPKYWNGUYHUAMU-CMLWYQDPSA-N
XLogP4.03
TPSA119.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.76
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl (2S)-2-[(E)-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 67791088
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 (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
diethyl 2-[[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-(2-oxo-2-prop-2-enoxyacetyl)azetidin-2-yl]butanoyl]sulfanylmethyl]propanedioate
CID 10533073
prop-2-enyl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(3R)-4-oxothian-3-yl]azetidin-1-yl]-2-oxoacetate
CID 57094818
prop-2-enyl 4-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-lambda5-phosphanylidene)ethyl]azetidin-2-yl]acetyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 15117215
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
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
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
CID 45277917
CID 45277917
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOC(=O)C(=O)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1CC(=O)C(C)=CC1CCN(C(=O)OCC=C)C1.
What is the InChIKey of 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?
The InChIKey is MPKYWNGUYHUAMU-CMLWYQDPSA-N. The full InChI is InChI=1S/C29H44N2O8Si/c1-10-14-37-27(35)26(34)31-22(24(25(31)33)20(4)39-40(8,9)29(5,6)7)17-23(32)19(3)16-21-12-13-30(18-21)28(36)38-15-11-2/h10-11,16,20-22,24H,1-2,12-15,17-18H2,3-9H3/t20-,21?,22-,24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 576.76 g/mol, XLogP of 4.03, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67791650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).