tert-butyl N-[[3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]methyl]carbamate;[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate

C38H65N3O9Si2 — CID 157411377

IUPACtert-butyl N-[[3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]methyl]carbamate;[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate
SMILESCC(=O)O[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C.C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1CC(=O)c1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H40N2O5Si.C13H25NO4Si/c1-16(32-33(8,9)25(5,6)7)21-19(27-22(21)29)14-20(28)18-12-10-11-17(13-18)15-26-23(30)31-24(2,3)4;1-8(18-19(6,7)13(3,4)5)10-11(16)14-12(10)17-9(2)15/h10-13,16,19,21H,14-15H2,1-9H3,(H,26,30)(H,27,29);8,10,12H,1-7H3,(H,14,16)/t16-,19-,21-;8-,10+,12-/m11/s1
InChIKeyBOIFCDNUDDDSIJ-LRCMHTPCSA-N
MW764.12 g/mol
LogP6.84
Rot. Bonds12

About tert-butyl N-[[3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]methyl]carbamate;[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate

tert-butyl N-[[3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]methyl]carbamate;[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate (PubChem CID 157411377) has the molecular formula C38H65N3O9Si2 and a molecular weight of 764.12 g/mol. Its IUPAC name is tert-butyl N-[[3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]methyl]carbamate;[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate.

Molecular Properties

Compound Nametert-butyl N-[[3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]methyl]carbamate;[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate
PubChem CID157411377
Molecular FormulaC38H65N3O9Si2
Molecular Weight764.12 g/mol
Exact Mass763.43
IUPAC Nametert-butyl N-[[3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]methyl]carbamate;[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate
SMILESCC(=O)O[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C.C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1CC(=O)c1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H40N2O5Si.C13H25NO4Si/c1-16(32-33(8,9)25(5,6)7)21-19(27-22(21)29)14-20(28)18-12-10-11-17(13-18)15-26-23(30)31-24(2,3)4;1-8(18-19(6,7)13(3,4)5)10-11(16)14-12(10)17-9(2)15/h10-13,16,19,21H,14-15H2,1-9H3,(H,26,30)(H,27,29);8,10,12H,1-7H3,(H,14,16)/t16-,19-,21-;8-,10+,12-/m11/s1
InChIKeyBOIFCDNUDDDSIJ-LRCMHTPCSA-N
XLogP6.84
TPSA158.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.12
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]methyl]carbamate;[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate with MolForge

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Related Compounds

(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-[3-(2-hydroxyethyl)phenyl]-2-oxoethyl]azetidin-2-one;[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate
CID 157152188
[3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]methyl N-tert-butylcarbamate
CID 69411563
[(2R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate
CID 123285270
5-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-1,3-dimethylbenzimidazol-2-one
CID 59008973
(3S,4R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-(1,2-dimethylindol-5-yl)-2-oxoethyl]azetidin-2-one
CID 173495037
(3S,4R)-4-[2-(3-methoxyphenyl)-2-oxoethyl]-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-2-one
CID 173195102
methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetate
CID 14395942
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(3R)-3-methoxy-2-oxo-3-phenylpropyl]azetidin-2-one
CID 10524518
methyl (2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidine-2-carboxylate
CID 13073908
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(3E)-3-methoxyimino-2-oxo-3-phenylpropyl]azetidin-2-one
CID 10525292
tert-butyl 4-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-oxo-2-(triphenyl-λ5-phosphanylidene)butanoate
CID 11331199
5-[2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-2-oxo-1,3-benzoxazole-3-carboxylic acid
CID 91358630

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]methyl]carbamate;[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate?
The IUPAC name of tert-butyl N-[[3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]methyl]carbamate;[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate (CID 157411377) is tert-butyl N-[[3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]methyl]carbamate;[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate.
What is the SMILES notation for tert-butyl N-[[3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]methyl]carbamate;[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate?
The canonical SMILES for tert-butyl N-[[3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]methyl]carbamate;[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate is CC(=O)O[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C.C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1CC(=O)c1cccc(CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[[3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]methyl]carbamate;[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate?
The InChIKey is BOIFCDNUDDDSIJ-LRCMHTPCSA-N. The full InChI is InChI=1S/C25H40N2O5Si.C13H25NO4Si/c1-16(32-33(8,9)25(5,6)7)21-19(27-22(21)29)14-20(28)18-12-10-11-17(13-18)15-26-23(30)31-24(2,3)4;1-8(18-19(6,7)13(3,4)5)10-11(16)14-12(10)17-9(2)15/h10-13,16,19,21H,14-15H2,1-9H3,(H,26,30)(H,27,29);8,10,12H,1-7H3,(H,14,16)/t16-,19-,21-;8-,10+,12-/m11/s1.
What are the key properties of tert-butyl N-[[3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]methyl]carbamate;[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate?
tert-butyl N-[[3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]methyl]carbamate;[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate has a molecular weight of 764.12 g/mol, XLogP of 6.84, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]phenyl]methyl]carbamate;[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate is sourced from PubChem (CID 157411377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).