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

C25H42N2O7Si — CID 139783691

IUPAC1-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
SMILESC=CCOC(=O)C1([C@@H]2NC(=O)[C@@H]2[C@@H](C)O[Si](C)(C)C(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C25H42N2O7Si/c1-11-14-32-21(30)25(12-13-27(15-17(25)28)22(31)33-23(3,4)5)19-18(20(29)26-19)16(2)34-35(9,10)24(6,7)8/h11,16,18-19H,1,12-15H2,2-10H3,(H,26,29)/t16-,18-,19-,25?/m1/s1
InChIKeyLLNAAFDFPFKAIH-ZXJILFLZSA-N
MW510.70 g/mol
LogP3.44
Rot. Bonds7

About 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

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 (PubChem CID 139783691) has the molecular formula C25H42N2O7Si and a molecular weight of 510.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID139783691
Molecular FormulaC25H42N2O7Si
Molecular Weight510.70 g/mol
Exact Mass510.28
IUPAC Name1-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
SMILESC=CCOC(=O)C1([C@@H]2NC(=O)[C@@H]2[C@@H](C)O[Si](C)(C)C(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C25H42N2O7Si/c1-11-14-32-21(30)25(12-13-27(15-17(25)28)22(31)33-23(3,4)5)19-18(20(29)26-19)16(2)34-35(9,10)24(6,7)8/h11,16,18-19H,1,12-15H2,2-10H3,(H,26,29)/t16-,18-,19-,25?/m1/s1
InChIKeyLLNAAFDFPFKAIH-ZXJILFLZSA-N
XLogP3.44
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.70
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

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
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 (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 (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
3-O-tert-butyl 7-O-prop-2-enyl 9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 23569422
(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-5-[methyl(prop-2-enoxycarbonyl)amino]pentanoic acid
CID 67711875
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
prop-2-enyl (2S,4S)-4-[2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoylsulfanyl]-2-(2-fluoroethoxymethyl)pyrrolidine-1-carboxylate
CID 57044169
prop-2-enyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-sulfanylazetidin-1-yl]acetate
CID 10926469
prop-2-enyl (4R,5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methyl-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 102411898
prop-2-enyl (2S,4S)-4-[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanethioyl]sulfanyl-2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate
CID 22851410

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOC(=O)C1([C@@H]2NC(=O)[C@@H]2[C@@H](C)O[Si](C)(C)C(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1=O.
What is the InChIKey of 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?
The InChIKey is LLNAAFDFPFKAIH-ZXJILFLZSA-N. The full InChI is InChI=1S/C25H42N2O7Si/c1-11-14-32-21(30)25(12-13-27(15-17(25)28)22(31)33-23(3,4)5)19-18(20(29)26-19)16(2)34-35(9,10)24(6,7)8/h11,16,18-19H,1,12-15H2,2-10H3,(H,26,29)/t16-,18-,19-,25?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 510.70 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139783691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).