tert-butyl 3-[[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]propanoate

C29H51F2N3O8Si2 — CID 140760176

IUPACtert-butyl 3-[[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]propanoate
SMILESCC(C)(C)OC(=O)CCOC(=O)Nc1ccn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C2(F)F)c(=O)n1
InChIInChI=1S/C29H51F2N3O8Si2/c1-26(2,3)41-21(35)15-17-38-25(37)33-20-14-16-34(24(36)32-20)23-29(30,31)22(42-44(12,13)28(7,8)9)19(40-23)18-39-43(10,11)27(4,5)6/h14,16,19,22-23H,15,17-18H2,1-13H3,(H,32,33,36,37)/t19-,22-,23-/m1/s1
InChIKeyMGBBCRMICBZQJP-UEVCKROQSA-N
MW663.91 g/mol
LogP6.47
Rot. Bonds10

About tert-butyl 3-[[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]propanoate

tert-butyl 3-[[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]propanoate (PubChem CID 140760176) has the molecular formula C29H51F2N3O8Si2 and a molecular weight of 663.91 g/mol. Its IUPAC name is tert-butyl 3-[[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]propanoate
PubChem CID140760176
Molecular FormulaC29H51F2N3O8Si2
Molecular Weight663.91 g/mol
Exact Mass663.32
IUPAC Nametert-butyl 3-[[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]propanoate
SMILESCC(C)(C)OC(=O)CCOC(=O)Nc1ccn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C2(F)F)c(=O)n1
InChIInChI=1S/C29H51F2N3O8Si2/c1-26(2,3)41-21(35)15-17-38-25(37)33-20-14-16-34(24(36)32-20)23-29(30,31)22(42-44(12,13)28(7,8)9)19(40-23)18-39-43(10,11)27(4,5)6/h14,16,19,22-23H,15,17-18H2,1-13H3,(H,32,33,36,37)/t19-,22-,23-/m1/s1
InChIKeyMGBBCRMICBZQJP-UEVCKROQSA-N
XLogP6.47
TPSA127.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.91
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]propanoate with MolForge

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Related Compounds

N-[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-4-(chloromethyl)benzamide
CID 140760184
2-[2-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]ethoxy]ethyl 4-[[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate
CID 141496856
[(2R,3R,5R)-4,4-difluoro-3-(2-methylpropanoyloxy)-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 156902941
[(2R,3R,5R)-4,4-difluoro-3-(2-methylpropanoyloxy)-5-[2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 156902928
2-[2-[[(2S,3S,5R)-4,4-difluoro-3-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy]-2-oxoethyl]sulfanylacetic acid
CID 167638186
[3-acetyloxy-4,4-difluoro-5-[2-oxo-4-(prop-2-ynoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 165157902
2-methoxyethyl N-[1-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate;hydrofluoride
CID 159836944
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,4-difluorooxolan-3-yl] 2-bromopropanoate
CID 88580032
2-(dimethylamino)ethyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 58957816
N'-[1-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]-3-cyano-2-(2-cyano-3-dodecylsulfanylcarbothioylsulfanylpropyl)-3-methylhexanediamide
CID 155636518
4-O-[[(2R,3R,5R)-5-[[(Z)-3-(butoxycarbonylamino)-3-iminoprop-1-enyl]-formylamino]-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methyl] 1-O-[[(2R,3R,5R)-5-[4-(butoxycarbonylamino)-2-oxopyrimidin-1-yl]-4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methyl] butanedioate
CID 155336494
2-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]ethyl N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 178180046

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]propanoate?
The IUPAC name of tert-butyl 3-[[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]propanoate (CID 140760176) is tert-butyl 3-[[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]propanoate.
What is the SMILES notation for tert-butyl 3-[[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]propanoate?
The canonical SMILES for tert-butyl 3-[[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]propanoate is CC(C)(C)OC(=O)CCOC(=O)Nc1ccn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)C2(F)F)c(=O)n1.
What is the InChIKey of tert-butyl 3-[[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]propanoate?
The InChIKey is MGBBCRMICBZQJP-UEVCKROQSA-N. The full InChI is InChI=1S/C29H51F2N3O8Si2/c1-26(2,3)41-21(35)15-17-38-25(37)33-20-14-16-34(24(36)32-20)23-29(30,31)22(42-44(12,13)28(7,8)9)19(40-23)18-39-43(10,11)27(4,5)6/h14,16,19,22-23H,15,17-18H2,1-13H3,(H,32,33,36,37)/t19-,22-,23-/m1/s1.
What are the key properties of tert-butyl 3-[[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]propanoate?
tert-butyl 3-[[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]propanoate has a molecular weight of 663.91 g/mol, XLogP of 6.47, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyloxy]propanoate is sourced from PubChem (CID 140760176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).